REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b59_1_B DATA FIRST_RESID 3 DATA SEQUENCE LSRVTEIRYV GYGVKDFDAE KAFYADVWGL EPVGEDANNA WFKAQGADEH DATA SEQUENCE HVVQLRRADE NRIDVIALAA DSRSDVDALR ASVEAAGCKV ASEPAVLATP DATA SEQUENCE GGGYGFRFFS PDGLLFEVSS DVAKGAKRDL ARWEGVPVKI SHIVLHSPNH DATA SEQUENCE QDXVKFFTDV LGFKVSDWLG DFXCFLRCNS AHHRIAILPG PPCLNHVAYD DATA SEQUENCE XLSVDDXXRG AHRLKVKGID IGWGPGRHTA GNNTFSYFVT PGGFVTEYTS DATA SEQUENCE ELEEVDFDTH QYKVHVPAPX VXDQWGIGTG GPQTLPHPHA NPGLFQTAEA DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.873 176.870 0.005 0.000 1.165 3 L CA 0.000 54.845 54.840 0.008 0.000 0.813 3 L CB 0.000 42.060 42.059 0.001 0.000 0.961 4 S N -0.023 115.676 115.700 -0.003 0.000 2.513 4 S HA 0.938 5.408 4.470 0.001 0.000 0.299 4 S C -1.137 173.453 174.600 -0.017 0.000 1.087 4 S CA -0.372 57.824 58.200 -0.007 0.000 1.012 4 S CB 1.089 64.288 63.200 -0.002 0.000 1.044 4 S HN 0.775 nan 8.310 nan 0.000 0.485 5 R N 1.168 121.648 120.500 -0.033 0.000 2.766 5 R HA 0.626 4.967 4.340 0.001 0.000 0.270 5 R C -1.682 174.558 176.300 -0.100 0.000 1.035 5 R CA -1.005 55.056 56.100 -0.063 0.000 0.911 5 R CB 0.330 30.588 30.300 -0.070 0.000 1.243 5 R HN 0.367 nan 8.270 nan 0.000 0.460 6 V N 1.469 121.294 119.914 -0.149 0.000 2.637 6 V HA 0.105 4.226 4.120 0.001 0.000 0.296 6 V C 1.252 177.158 176.094 -0.314 0.000 1.046 6 V CA 0.671 62.869 62.300 -0.170 0.000 1.066 6 V CB 1.163 32.914 31.823 -0.121 0.000 0.968 6 V HN 1.056 nan 8.190 nan 0.000 0.483 7 T N -0.028 114.398 114.554 -0.213 0.000 3.010 7 T HA 0.373 4.724 4.350 0.001 0.000 0.257 7 T C 0.228 174.815 174.700 -0.189 0.000 1.020 7 T CA 0.130 62.080 62.100 -0.250 0.000 0.938 7 T CB 0.467 69.229 68.868 -0.177 0.000 1.049 7 T HN 0.622 nan 8.240 nan 0.000 0.522 8 E N -0.373 119.766 120.200 -0.101 0.000 2.421 8 E HA 0.466 4.816 4.350 0.001 0.000 0.278 8 E C -2.019 174.612 176.600 0.052 0.000 1.141 8 E CA -0.794 55.593 56.400 -0.021 0.000 0.880 8 E CB 0.305 29.990 29.700 -0.025 0.000 1.381 8 E HN 0.254 nan 8.360 nan 0.000 0.436 9 I N 2.395 123.007 120.570 0.070 0.000 2.488 9 I HA 0.443 4.614 4.170 0.001 0.000 0.299 9 I C 1.397 177.530 176.117 0.027 0.000 0.984 9 I CA -0.500 60.840 61.300 0.066 0.000 1.250 9 I CB 1.330 39.371 38.000 0.068 0.000 1.389 9 I HN 0.474 nan 8.210 nan 0.000 0.488 10 R N 3.707 124.196 120.500 -0.018 0.000 2.009 10 R HA 0.216 4.556 4.340 0.001 0.000 0.206 10 R C -0.702 175.651 176.300 0.090 0.000 1.356 10 R CA 0.531 56.637 56.100 0.009 0.000 1.088 10 R CB 0.348 30.631 30.300 -0.027 0.000 0.959 10 R HN 0.675 nan 8.270 nan 0.000 0.469 11 Y N -2.925 117.354 120.300 -0.035 0.000 2.744 11 Y HA 0.646 5.196 4.550 0.001 0.000 0.330 11 Y C -1.310 174.573 175.900 -0.028 0.000 1.263 11 Y CA -1.470 56.632 58.100 0.004 0.000 1.065 11 Y CB 1.180 39.662 38.460 0.037 0.000 1.306 11 Y HN -0.291 nan 8.280 nan 0.000 0.459 12 V N 1.415 121.461 119.914 0.221 0.000 2.525 12 V HA 0.712 4.833 4.120 0.001 0.000 0.299 12 V C 0.006 176.119 176.094 0.033 0.000 1.034 12 V CA -0.400 61.850 62.300 -0.084 0.000 0.863 12 V CB 1.513 33.172 31.823 -0.274 0.000 0.999 12 V HN 1.145 nan 8.190 nan 0.000 0.423 13 G N 3.721 112.508 108.800 -0.021 0.000 2.320 13 G HA2 0.566 4.527 3.960 0.001 0.000 0.300 13 G HA3 0.566 4.527 3.960 0.001 0.000 0.300 13 G C -1.233 173.565 174.900 -0.170 0.000 1.126 13 G CA -0.084 45.051 45.100 0.058 0.000 0.896 13 G HN 0.490 nan 8.290 nan 0.000 0.436 14 Y N 0.670 120.920 120.300 -0.083 0.000 2.446 14 Y HA 0.592 5.143 4.550 0.001 0.000 0.338 14 Y C 0.830 176.714 175.900 -0.026 0.000 1.055 14 Y CA -0.787 57.216 58.100 -0.162 0.000 1.101 14 Y CB 2.426 40.638 38.460 -0.412 0.000 1.221 14 Y HN 0.624 nan 8.280 nan 0.000 0.460 15 G N 1.470 110.399 108.800 0.214 0.000 2.415 15 G HA2 0.524 4.485 3.960 0.001 0.000 0.317 15 G HA3 0.524 4.485 3.960 0.001 0.000 0.317 15 G C -1.261 173.823 174.900 0.307 0.000 1.152 15 G CA -0.691 44.527 45.100 0.197 0.000 0.956 15 G HN 0.607 nan 8.290 nan 0.000 0.458 16 V N 1.303 121.395 119.914 0.296 0.000 2.448 16 V HA 0.511 4.631 4.120 0.001 0.000 0.295 16 V C 1.137 177.371 176.094 0.235 0.000 1.025 16 V CA -1.026 61.476 62.300 0.337 0.000 0.859 16 V CB 1.758 33.795 31.823 0.357 0.000 0.988 16 V HN 0.705 nan 8.190 nan 0.000 0.431 17 K N 2.007 122.507 120.400 0.167 0.000 2.025 17 K HA -0.118 4.203 4.320 0.001 0.000 0.207 17 K C 0.860 177.533 176.600 0.122 0.000 1.049 17 K CA 1.771 58.120 56.287 0.104 0.000 0.933 17 K CB 0.123 32.654 32.500 0.052 0.000 0.714 17 K HN 0.899 nan 8.250 nan 0.000 0.438 18 D N 0.558 121.028 120.400 0.116 0.000 2.741 18 D HA -0.021 4.619 4.640 0.001 0.000 0.233 18 D C 0.615 177.010 176.300 0.158 0.000 1.160 18 D CA -0.309 53.755 54.000 0.105 0.000 1.003 18 D CB -0.276 40.547 40.800 0.039 0.000 1.064 18 D HN 0.108 nan 8.370 nan 0.000 0.503 19 F N 1.871 121.847 119.950 0.044 0.000 2.120 19 F HA -0.223 4.305 4.527 0.001 0.000 0.300 19 F C 1.593 177.430 175.800 0.061 0.000 1.095 19 F CA 1.614 59.647 58.000 0.054 0.000 1.249 19 F CB 0.324 39.346 39.000 0.036 0.000 0.995 19 F HN 0.210 nan 8.300 nan 0.000 0.480 20 D N 0.177 120.610 120.400 0.056 0.000 2.149 20 D HA -0.111 4.529 4.640 0.001 0.000 0.201 20 D C 2.356 178.621 176.300 -0.058 0.000 0.972 20 D CA 1.363 55.338 54.000 -0.042 0.000 0.835 20 D CB -0.524 40.309 40.800 0.055 0.000 0.966 20 D HN 0.412 nan 8.370 nan 0.000 0.476 21 A N 0.916 123.720 122.820 -0.025 0.000 1.968 21 A HA -0.156 4.165 4.320 0.001 0.000 0.217 21 A C 2.113 179.669 177.584 -0.047 0.000 1.169 21 A CA 1.335 53.353 52.037 -0.032 0.000 0.638 21 A CB -0.259 18.720 19.000 -0.035 0.000 0.812 21 A HN 0.058 nan 8.150 nan 0.000 0.446 22 E N 0.084 120.247 120.200 -0.062 0.000 2.112 22 E HA -0.108 4.242 4.350 0.001 0.000 0.190 22 E C 1.976 178.559 176.600 -0.029 0.000 0.979 22 E CA 1.386 57.752 56.400 -0.055 0.000 0.814 22 E CB -0.156 29.543 29.700 -0.002 0.000 0.762 22 E HN 0.587 nan 8.360 nan 0.000 0.460 23 K N -0.233 120.091 120.400 -0.127 0.000 2.063 23 K HA -0.141 4.179 4.320 0.001 0.000 0.208 23 K C 1.977 178.578 176.600 0.000 0.000 1.048 23 K CA 1.386 57.635 56.287 -0.064 0.000 0.928 23 K CB -0.233 32.084 32.500 -0.306 0.000 0.713 23 K HN 0.163 nan 8.250 nan 0.000 0.442 24 A N 0.562 123.367 122.820 -0.025 0.000 1.930 24 A HA -0.130 4.191 4.320 0.001 0.000 0.217 24 A C 1.962 179.517 177.584 -0.048 0.000 1.175 24 A CA 1.164 53.194 52.037 -0.011 0.000 0.627 24 A CB -0.761 18.238 19.000 -0.001 0.000 0.815 24 A HN 0.537 nan 8.150 nan 0.000 0.443 25 F N -0.358 119.451 119.950 -0.234 0.000 2.095 25 F HA -0.220 4.307 4.527 0.001 0.000 0.298 25 F C 2.053 177.620 175.800 -0.387 0.000 1.104 25 F CA 1.772 59.572 58.000 -0.333 0.000 1.232 25 F CB -0.580 38.129 39.000 -0.486 0.000 0.987 25 F HN 0.322 nan 8.300 nan 0.000 0.475 26 Y N -0.256 119.689 120.300 -0.590 0.000 2.293 26 Y HA -0.050 4.500 4.550 0.001 0.000 0.291 26 Y C 2.533 178.070 175.900 -0.605 0.000 1.137 26 Y CA 1.062 58.663 58.100 -0.831 0.000 1.202 26 Y CB -0.647 37.021 38.460 -1.321 0.000 0.990 26 Y HN 0.174 nan 8.280 nan 0.000 0.537 27 A N -0.694 121.957 122.820 -0.283 0.000 2.030 27 A HA -0.048 4.273 4.320 0.001 0.000 0.215 27 A C 1.311 178.865 177.584 -0.050 0.000 1.164 27 A CA 1.491 53.517 52.037 -0.017 0.000 0.697 27 A CB -0.080 19.041 19.000 0.203 0.000 0.827 27 A HN 0.313 nan 8.150 nan 0.000 0.457 28 D N -1.487 118.849 120.400 -0.105 0.000 2.449 28 D HA 0.180 4.820 4.640 0.001 0.000 0.210 28 D C 1.385 177.610 176.300 -0.125 0.000 1.094 28 D CA 0.677 54.627 54.000 -0.084 0.000 0.846 28 D CB 0.805 41.579 40.800 -0.043 0.000 1.003 28 D HN 0.265 nan 8.370 nan 0.000 0.504 29 V N -0.586 119.189 119.914 -0.232 0.000 3.029 29 V HA 0.058 4.178 4.120 0.001 0.000 0.230 29 V C 1.860 177.764 176.094 -0.315 0.000 1.254 29 V CA -0.150 62.007 62.300 -0.238 0.000 1.276 29 V CB 0.371 32.087 31.823 -0.178 0.000 1.080 29 V HN 0.243 nan 8.190 nan 0.000 0.495 30 W N 1.558 122.334 121.300 -0.873 0.000 2.425 30 W HA 0.070 4.731 4.660 0.001 0.000 0.277 30 W C 1.521 177.862 176.519 -0.296 0.000 1.231 30 W CA 1.577 58.481 57.345 -0.735 0.000 1.248 30 W CB 0.318 29.074 29.460 -1.173 0.000 1.117 30 W HN 0.508 nan 8.180 nan 0.000 0.568 31 G N 0.492 109.146 108.800 -0.243 0.000 2.148 31 G HA2 -0.239 3.722 3.960 0.001 0.000 0.203 31 G HA3 -0.239 3.722 3.960 0.001 0.000 0.203 31 G C -0.155 174.686 174.900 -0.099 0.000 0.993 31 G CA -0.098 44.880 45.100 -0.202 0.000 0.661 31 G HN 0.139 nan 8.290 nan 0.000 0.518 32 L N -0.219 120.994 121.223 -0.016 0.000 2.439 32 L HA 0.732 5.073 4.340 0.001 0.000 0.259 32 L C 0.533 177.501 176.870 0.164 0.000 1.129 32 L CA -0.893 54.006 54.840 0.098 0.000 0.803 32 L CB 1.172 43.326 42.059 0.157 0.000 1.161 32 L HN 0.135 nan 8.230 nan 0.000 0.462 33 E N 1.885 122.215 120.200 0.217 0.000 2.151 33 E HA 0.350 4.700 4.350 0.001 0.000 0.275 33 E C -2.498 174.259 176.600 0.262 0.000 0.936 33 E CA -2.223 54.294 56.400 0.195 0.000 0.777 33 E CB 1.435 31.194 29.700 0.099 0.000 1.108 33 E HN 0.081 nan 8.360 nan 0.000 0.401 34 P HA 0.011 nan 4.420 nan 0.000 0.271 34 P C -0.185 177.073 177.300 -0.071 0.000 1.216 34 P CA -0.043 63.038 63.100 -0.032 0.000 0.776 34 P CB 1.076 32.784 31.700 0.013 0.000 0.881 35 V N 1.363 121.192 119.914 -0.142 0.000 3.473 35 V HA 0.450 4.571 4.120 0.001 0.000 0.253 35 V C 0.769 176.827 176.094 -0.060 0.000 1.340 35 V CA 0.897 63.144 62.300 -0.089 0.000 1.103 35 V CB 0.475 32.233 31.823 -0.107 0.000 0.881 35 V HN 0.807 nan 8.190 nan 0.000 0.451 36 G N -0.006 108.804 108.800 0.018 0.000 2.702 36 G HA2 0.664 4.625 3.960 0.001 0.000 0.296 36 G HA3 0.664 4.625 3.960 0.001 0.000 0.296 36 G C -1.782 173.325 174.900 0.345 0.000 1.463 36 G CA -0.393 44.791 45.100 0.141 0.000 0.890 36 G HN 0.155 nan 8.290 nan 0.000 0.534 37 E N 0.232 120.589 120.200 0.261 0.000 2.366 37 E HA 0.572 4.922 4.350 0.001 0.000 0.278 37 E C -1.407 175.326 176.600 0.222 0.000 0.923 37 E CA -0.974 55.551 56.400 0.209 0.000 0.761 37 E CB 2.954 32.708 29.700 0.090 0.000 1.231 37 E HN 0.650 nan 8.360 nan 0.000 0.443 38 D N 0.323 120.838 120.400 0.191 0.000 2.812 38 D HA 0.425 5.065 4.640 0.001 0.000 0.318 38 D C 0.640 176.992 176.300 0.086 0.000 1.234 38 D CA -0.358 53.726 54.000 0.140 0.000 0.989 38 D CB 0.032 40.933 40.800 0.168 0.000 1.442 38 D HN 0.382 nan 8.370 nan 0.000 0.537 39 A N 0.024 122.870 122.820 0.043 0.000 1.869 39 A HA -0.228 4.092 4.320 0.001 0.000 0.218 39 A C 1.208 178.727 177.584 -0.108 0.000 1.203 39 A CA 1.952 53.988 52.037 -0.002 0.000 0.638 39 A CB -0.889 18.101 19.000 -0.016 0.000 0.831 39 A HN 0.611 nan 8.150 nan 0.000 0.450 40 N N -0.019 118.566 118.700 -0.192 0.000 2.275 40 N HA 0.150 4.891 4.740 0.001 0.000 0.236 40 N C -0.859 174.331 175.510 -0.533 0.000 1.154 40 N CA -0.025 52.747 53.050 -0.463 0.000 0.866 40 N CB 0.263 38.560 38.487 -0.316 0.000 1.093 40 N HN 0.474 nan 8.380 nan 0.000 0.515 41 N N 0.526 119.068 118.700 -0.263 0.000 2.591 41 N HA 0.556 5.296 4.740 0.001 0.000 0.263 41 N C -1.474 173.899 175.510 -0.228 0.000 1.308 41 N CA -0.429 52.434 53.050 -0.311 0.000 0.837 41 N CB 2.717 40.803 38.487 -0.669 0.000 1.548 41 N HN 0.015 nan 8.380 nan 0.000 0.493 42 A N 0.795 123.304 122.820 -0.519 0.000 2.488 42 A HA 0.678 4.998 4.320 0.001 0.000 0.298 42 A C -1.876 175.222 177.584 -0.810 0.000 1.044 42 A CA -0.684 51.055 52.037 -0.496 0.000 0.693 42 A CB 1.602 20.467 19.000 -0.225 0.000 1.272 42 A HN 0.525 nan 8.150 nan 0.000 0.402 43 W N 1.737 122.710 121.300 -0.544 0.000 2.702 43 W HA 0.677 5.338 4.660 0.001 0.000 0.331 43 W C -1.658 174.415 176.519 -0.742 0.000 1.049 43 W CA -0.557 56.494 57.345 -0.489 0.000 1.230 43 W CB 1.985 31.192 29.460 -0.420 0.000 1.408 43 W HN 0.575 nan 8.180 nan 0.000 0.492 44 F N 1.653 121.692 119.950 0.148 0.000 2.563 44 F HA 0.468 4.995 4.527 0.001 0.000 0.316 44 F C 0.147 176.036 175.800 0.148 0.000 1.076 44 F CA -1.072 56.984 58.000 0.093 0.000 0.921 44 F CB 2.324 41.309 39.000 -0.024 0.000 1.209 44 F HN 0.026 nan 8.300 nan 0.000 0.462 45 K N 1.362 121.941 120.400 0.298 0.000 2.385 45 K HA 0.888 5.209 4.320 0.001 0.000 0.248 45 K C -1.449 175.268 176.600 0.196 0.000 0.955 45 K CA -0.865 55.549 56.287 0.211 0.000 0.816 45 K CB 2.077 34.637 32.500 0.099 0.000 1.250 45 K HN 0.762 nan 8.250 nan 0.000 0.434 46 A N 2.851 125.779 122.820 0.181 0.000 2.289 46 A HA 0.180 4.501 4.320 0.001 0.000 0.298 46 A C 0.584 178.223 177.584 0.092 0.000 1.208 46 A CA -0.369 51.764 52.037 0.160 0.000 0.845 46 A CB 0.768 19.891 19.000 0.205 0.000 1.125 46 A HN 0.942 nan 8.150 nan 0.000 0.517 47 Q N 2.253 122.088 119.800 0.058 0.000 2.297 47 Q HA -0.136 4.205 4.340 0.001 0.000 0.208 47 Q C 1.428 177.440 176.000 0.019 0.000 0.981 47 Q CA 1.394 57.214 55.803 0.028 0.000 0.876 47 Q CB 0.078 28.819 28.738 0.005 0.000 0.921 47 Q HN 0.894 nan 8.270 nan 0.000 0.446 48 G N -0.606 108.209 108.800 0.026 0.000 3.434 48 G HA2 0.489 4.450 3.960 0.001 0.000 0.258 48 G HA3 0.489 4.450 3.960 0.001 0.000 0.258 48 G C -0.313 174.603 174.900 0.027 0.000 1.128 48 G CA 0.351 45.461 45.100 0.016 0.000 0.792 48 G HN 0.254 nan 8.290 nan 0.000 0.539 49 A N 0.321 123.165 122.820 0.040 0.000 2.587 49 A HA 0.568 4.888 4.320 0.001 0.000 0.293 49 A C -0.089 177.518 177.584 0.039 0.000 1.087 49 A CA -0.358 51.704 52.037 0.042 0.000 0.692 49 A CB 1.170 20.206 19.000 0.061 0.000 1.291 49 A HN 0.083 nan 8.150 nan 0.000 0.407 50 D N -0.013 120.407 120.400 0.034 0.000 2.328 50 D HA 0.154 4.794 4.640 0.001 0.000 0.221 50 D C 0.254 176.580 176.300 0.044 0.000 1.072 50 D CA -0.036 53.982 54.000 0.030 0.000 0.850 50 D CB 0.190 41.005 40.800 0.026 0.000 0.922 50 D HN 0.416 nan 8.370 nan 0.000 0.516 51 E N 0.902 121.136 120.200 0.056 0.000 2.415 51 E HA -0.114 4.237 4.350 0.001 0.000 0.260 51 E C 1.250 177.898 176.600 0.081 0.000 1.016 51 E CA 0.070 56.512 56.400 0.071 0.000 0.924 51 E CB 0.083 29.828 29.700 0.075 0.000 0.961 51 E HN 0.192 nan 8.360 nan 0.000 0.459 52 H N 5.126 124.208 119.070 0.019 0.000 2.330 52 H HA -0.211 4.346 4.556 0.001 0.000 0.290 52 H C 0.163 175.590 175.328 0.165 0.000 1.111 52 H CA 2.401 58.491 56.048 0.070 0.000 1.226 52 H CB 0.234 30.050 29.762 0.090 0.000 1.355 52 H HN 0.755 nan 8.280 nan 0.000 0.485 53 H N -3.528 115.644 119.070 0.170 0.000 3.064 53 H HA 0.277 4.834 4.556 0.001 0.000 0.352 53 H C 0.342 175.807 175.328 0.228 0.000 1.260 53 H CA 0.021 56.161 56.048 0.154 0.000 1.160 53 H CB 0.992 30.856 29.762 0.171 0.000 1.879 53 H HN 0.007 nan 8.280 nan 0.000 0.544 54 V N -0.722 119.383 119.914 0.319 0.000 3.604 54 V HA 0.392 4.512 4.120 0.001 0.000 0.277 54 V C -0.027 176.302 176.094 0.391 0.000 1.399 54 V CA 0.085 62.583 62.300 0.330 0.000 1.034 54 V CB 0.447 32.464 31.823 0.323 0.000 0.824 54 V HN 0.316 nan 8.190 nan 0.000 0.439 55 V N 1.288 121.427 119.914 0.373 0.000 2.733 55 V HA 0.527 4.648 4.120 0.001 0.000 0.306 55 V C -1.085 175.155 176.094 0.244 0.000 1.084 55 V CA -0.364 62.106 62.300 0.283 0.000 0.905 55 V CB 1.907 33.700 31.823 -0.050 0.000 1.010 55 V HN 0.546 nan 8.190 nan 0.000 0.424 56 Q N 4.289 124.207 119.800 0.196 0.000 2.337 56 Q HA 0.748 5.088 4.340 0.001 0.000 0.270 56 Q C -2.063 173.940 176.000 0.006 0.000 1.043 56 Q CA -0.654 55.105 55.803 -0.075 0.000 0.794 56 Q CB 2.149 30.842 28.738 -0.075 0.000 1.281 56 Q HN 0.742 nan 8.270 nan 0.000 0.446 57 L N 3.629 124.798 121.223 -0.091 0.000 2.362 57 L HA 0.648 4.989 4.340 0.001 0.000 0.275 57 L C -0.449 176.504 176.870 0.139 0.000 0.998 57 L CA -0.750 54.163 54.840 0.122 0.000 0.820 57 L CB 2.067 44.250 42.059 0.206 0.000 1.270 57 L HN 0.558 nan 8.230 nan 0.000 0.415 58 R N 2.954 123.520 120.500 0.110 0.000 2.514 58 R HA 0.436 4.777 4.340 0.001 0.000 0.301 58 R C -0.414 175.822 176.300 -0.106 0.000 0.962 58 R CA -0.821 55.239 56.100 -0.067 0.000 0.882 58 R CB 1.709 31.974 30.300 -0.060 0.000 1.143 58 R HN 0.624 nan 8.270 nan 0.000 0.452 59 R N 2.900 123.066 120.500 -0.556 0.000 2.421 59 R HA 0.308 4.649 4.340 0.001 0.000 0.305 59 R C -1.334 174.861 176.300 -0.175 0.000 1.039 59 R CA 0.292 56.075 56.100 -0.528 0.000 1.003 59 R CB 0.641 30.431 30.300 -0.849 0.000 0.959 59 R HN 0.677 nan 8.270 nan 0.000 0.427 60 A N 3.305 126.108 122.820 -0.027 0.000 2.532 60 A HA 0.308 4.628 4.320 0.001 0.000 0.290 60 A C -0.382 177.216 177.584 0.024 0.000 1.143 60 A CA -0.843 51.198 52.037 0.007 0.000 0.728 60 A CB 1.531 20.564 19.000 0.054 0.000 1.317 60 A HN 0.807 nan 8.150 nan 0.000 0.414 61 D N -0.186 120.225 120.400 0.019 0.000 2.249 61 D HA 0.052 4.692 4.640 0.001 0.000 0.205 61 D C 0.196 176.511 176.300 0.024 0.000 0.962 61 D CA 1.143 55.153 54.000 0.016 0.000 0.860 61 D CB 0.641 41.446 40.800 0.008 0.000 0.955 61 D HN 0.649 nan 8.370 nan 0.000 0.505 62 E N 0.682 120.905 120.200 0.038 0.000 2.292 62 E HA 0.165 4.516 4.350 0.001 0.000 0.272 62 E C -0.927 175.724 176.600 0.084 0.000 0.881 62 E CA -0.769 55.655 56.400 0.040 0.000 0.754 62 E CB 1.355 31.069 29.700 0.024 0.000 1.201 62 E HN -0.229 nan 8.360 nan 0.000 0.425 63 N N 3.513 122.261 118.700 0.080 0.000 2.458 63 N HA 0.149 4.889 4.740 0.001 0.000 0.258 63 N C -0.281 175.364 175.510 0.226 0.000 1.219 63 N CA 0.517 53.676 53.050 0.182 0.000 0.902 63 N CB 0.539 38.995 38.487 -0.052 0.000 1.076 63 N HN 0.580 nan 8.380 nan 0.000 0.455 64 R N 0.002 120.742 120.500 0.400 0.000 2.752 64 R HA 0.407 4.747 4.340 0.001 0.000 0.277 64 R C -1.668 174.786 176.300 0.257 0.000 1.024 64 R CA -0.792 55.480 56.100 0.287 0.000 0.866 64 R CB 0.552 30.938 30.300 0.143 0.000 1.278 64 R HN 0.144 nan 8.270 nan 0.000 0.473 65 I N 2.373 123.001 120.570 0.097 0.000 2.330 65 I HA 0.195 4.366 4.170 0.001 0.000 0.289 65 I C 0.072 176.130 176.117 -0.098 0.000 1.001 65 I CA -0.400 60.841 61.300 -0.098 0.000 1.193 65 I CB 1.303 39.199 38.000 -0.173 0.000 1.345 65 I HN 0.719 nan 8.210 nan 0.000 0.461 66 D N 4.420 124.756 120.400 -0.108 0.000 2.162 66 D HA 0.050 4.690 4.640 0.001 0.000 0.205 66 D C 0.582 176.799 176.300 -0.139 0.000 0.964 66 D CA 1.192 55.151 54.000 -0.068 0.000 0.847 66 D CB 0.979 41.769 40.800 -0.016 0.000 0.988 66 D HN 0.287 nan 8.370 nan 0.000 0.480 67 V N 0.107 119.893 119.914 -0.214 0.000 3.108 67 V HA 0.315 4.435 4.120 0.001 0.000 0.287 67 V C -1.961 173.875 176.094 -0.430 0.000 1.436 67 V CA -0.805 61.305 62.300 -0.316 0.000 1.001 67 V CB 2.333 34.029 31.823 -0.212 0.000 1.141 67 V HN -0.103 nan 8.190 nan 0.000 0.443 68 I N 5.481 125.693 120.570 -0.596 0.000 2.420 68 I HA 0.686 4.857 4.170 0.001 0.000 0.282 68 I C 0.315 176.131 176.117 -0.501 0.000 1.019 68 I CA -0.550 60.394 61.300 -0.594 0.000 1.130 68 I CB 1.675 39.199 38.000 -0.793 0.000 1.262 68 I HN 0.800 nan 8.210 nan 0.000 0.454 69 A N 7.972 130.431 122.820 -0.602 0.000 2.290 69 A HA 0.824 5.145 4.320 0.001 0.000 0.310 69 A C -0.516 176.917 177.584 -0.252 0.000 1.202 69 A CA -0.324 51.401 52.037 -0.520 0.000 0.837 69 A CB 0.763 19.202 19.000 -0.935 0.000 1.139 69 A HN 0.708 nan 8.150 nan 0.000 0.509 70 L N 1.156 122.329 121.223 -0.083 0.000 2.304 70 L HA 0.824 5.164 4.340 0.001 0.000 0.268 70 L C 0.483 177.362 176.870 0.015 0.000 1.010 70 L CA -0.786 54.078 54.840 0.041 0.000 0.813 70 L CB 1.977 44.144 42.059 0.181 0.000 1.315 70 L HN 0.756 nan 8.230 nan 0.000 0.445 71 A N 0.524 123.363 122.820 0.032 0.000 2.355 71 A HA 0.919 5.240 4.320 0.001 0.000 0.324 71 A C -0.902 176.688 177.584 0.011 0.000 1.117 71 A CA -0.397 51.652 52.037 0.020 0.000 0.785 71 A CB 1.645 20.652 19.000 0.011 0.000 1.254 71 A HN 0.739 nan 8.150 nan 0.000 0.453 72 A N 0.813 123.651 122.820 0.029 0.000 2.423 72 A HA 0.638 4.958 4.320 0.001 0.000 0.304 72 A C -0.014 177.584 177.584 0.024 0.000 1.104 72 A CA -0.386 51.666 52.037 0.025 0.000 0.757 72 A CB 0.957 20.001 19.000 0.073 0.000 1.313 72 A HN 0.700 nan 8.150 nan 0.000 0.423 73 D N 0.237 120.640 120.400 0.005 0.000 2.219 73 D HA 0.079 4.720 4.640 0.001 0.000 0.205 73 D C 0.721 177.033 176.300 0.020 0.000 0.970 73 D CA 2.192 56.193 54.000 0.002 0.000 0.851 73 D CB 0.142 40.932 40.800 -0.017 0.000 0.943 73 D HN 0.715 nan 8.370 nan 0.000 0.488 74 S N -2.753 112.971 115.700 0.041 0.000 2.595 74 S HA 0.374 4.845 4.470 0.001 0.000 0.270 74 S C 0.349 174.995 174.600 0.075 0.000 1.145 74 S CA -0.981 57.242 58.200 0.039 0.000 0.825 74 S CB 1.508 64.712 63.200 0.006 0.000 1.107 74 S HN -0.110 nan 8.310 nan 0.000 0.461 75 R N 1.069 121.584 120.500 0.025 0.000 2.134 75 R HA -0.159 4.182 4.340 0.001 0.000 0.248 75 R C 2.665 179.016 176.300 0.084 0.000 1.143 75 R CA 2.316 58.410 56.100 -0.009 0.000 0.957 75 R CB -0.785 29.266 30.300 -0.414 0.000 0.867 75 R HN 0.797 nan 8.270 nan 0.000 0.441 76 S N 0.775 116.483 115.700 0.014 0.000 2.359 76 S HA -0.227 4.243 4.470 0.001 0.000 0.222 76 S C 1.600 176.231 174.600 0.052 0.000 1.038 76 S CA 1.872 60.085 58.200 0.023 0.000 1.051 76 S CB -0.369 62.830 63.200 -0.002 0.000 0.944 76 S HN 0.270 nan 8.310 nan 0.000 0.433 77 D N 0.626 121.057 120.400 0.053 0.000 2.133 77 D HA -0.095 4.546 4.640 0.001 0.000 0.195 77 D C 2.173 178.528 176.300 0.092 0.000 0.997 77 D CA 1.576 55.608 54.000 0.053 0.000 0.840 77 D CB -0.436 40.388 40.800 0.041 0.000 0.947 77 D HN 0.387 nan 8.370 nan 0.000 0.452 78 V N 1.724 121.734 119.914 0.160 0.000 2.307 78 V HA -0.207 3.913 4.120 0.001 0.000 0.245 78 V C 2.019 178.195 176.094 0.136 0.000 1.045 78 V CA 1.656 64.094 62.300 0.231 0.000 1.024 78 V CB -0.417 31.608 31.823 0.336 0.000 0.651 78 V HN 0.039 nan 8.190 nan 0.000 0.449 79 D N 0.588 121.065 120.400 0.128 0.000 2.104 79 D HA -0.163 4.478 4.640 0.001 0.000 0.194 79 D C 2.253 178.519 176.300 -0.056 0.000 0.994 79 D CA 1.778 55.785 54.000 0.012 0.000 0.830 79 D CB -0.407 40.430 40.800 0.061 0.000 0.959 79 D HN 0.434 nan 8.370 nan 0.000 0.452 80 A N 0.828 123.642 122.820 -0.010 0.000 1.865 80 A HA -0.170 4.151 4.320 0.001 0.000 0.217 80 A C 2.460 180.014 177.584 -0.049 0.000 1.191 80 A CA 1.180 53.200 52.037 -0.028 0.000 0.623 80 A CB -0.939 18.057 19.000 -0.008 0.000 0.826 80 A HN 0.214 nan 8.150 nan 0.000 0.444 81 L N -0.862 120.352 121.223 -0.014 0.000 2.042 81 L HA -0.226 4.114 4.340 0.001 0.000 0.210 81 L C 2.753 179.576 176.870 -0.079 0.000 1.076 81 L CA 1.764 56.600 54.840 -0.007 0.000 0.749 81 L CB -0.476 41.646 42.059 0.105 0.000 0.893 81 L HN 0.497 nan 8.230 nan 0.000 0.432 82 R N 0.971 121.323 120.500 -0.245 0.000 2.103 82 R HA -0.195 4.146 4.340 0.001 0.000 0.242 82 R C 2.034 178.135 176.300 -0.332 0.000 1.142 82 R CA 1.990 57.682 56.100 -0.679 0.000 0.960 82 R CB -0.861 28.799 30.300 -1.066 0.000 0.858 82 R HN 0.321 nan 8.270 nan 0.000 0.439 83 A N -0.381 122.314 122.820 -0.207 0.000 1.855 83 A HA -0.112 4.208 4.320 0.001 0.000 0.215 83 A C 2.405 179.928 177.584 -0.102 0.000 1.191 83 A CA 1.782 53.742 52.037 -0.129 0.000 0.613 83 A CB -1.276 17.671 19.000 -0.088 0.000 0.829 83 A HN 0.497 nan 8.150 nan 0.000 0.442 84 S N -0.638 115.004 115.700 -0.097 0.000 2.372 84 S HA -0.192 4.279 4.470 0.001 0.000 0.227 84 S C 1.929 176.476 174.600 -0.089 0.000 1.044 84 S CA 1.847 59.995 58.200 -0.087 0.000 1.050 84 S CB -0.576 62.564 63.200 -0.100 0.000 0.901 84 S HN 0.322 nan 8.310 nan 0.000 0.447 85 V N 1.268 121.103 119.914 -0.132 0.000 2.287 85 V HA -0.170 3.951 4.120 0.001 0.000 0.248 85 V C 2.526 178.600 176.094 -0.033 0.000 1.053 85 V CA 2.396 64.620 62.300 -0.126 0.000 1.027 85 V CB -0.888 30.775 31.823 -0.267 0.000 0.646 85 V HN 0.519 nan 8.190 nan 0.000 0.447 86 E N 0.731 120.901 120.200 -0.049 0.000 2.033 86 E HA -0.240 4.111 4.350 0.001 0.000 0.199 86 E C 2.172 178.771 176.600 -0.001 0.000 1.011 86 E CA 2.006 58.395 56.400 -0.017 0.000 0.815 86 E CB -0.721 28.956 29.700 -0.039 0.000 0.755 86 E HN 0.478 nan 8.360 nan 0.000 0.451 87 A N 0.853 123.665 122.820 -0.013 0.000 1.903 87 A HA -0.205 4.115 4.320 0.001 0.000 0.219 87 A C 2.389 179.986 177.584 0.020 0.000 1.191 87 A CA 2.613 54.649 52.037 -0.001 0.000 0.638 87 A CB -1.284 17.710 19.000 -0.011 0.000 0.823 87 A HN 0.443 nan 8.150 nan 0.000 0.451 88 A N -1.191 121.652 122.820 0.038 0.000 2.248 88 A HA 0.386 4.706 4.320 0.001 0.000 0.210 88 A C 1.598 179.227 177.584 0.076 0.000 1.174 88 A CA 1.167 53.253 52.037 0.082 0.000 0.750 88 A CB -1.492 17.609 19.000 0.168 0.000 0.780 88 A HN 2.166 nan 8.150 nan 0.000 0.478 89 G N -1.251 107.580 108.800 0.051 0.000 2.392 89 G HA2 -0.184 3.776 3.960 0.001 0.000 0.290 89 G HA3 -0.184 3.776 3.960 0.001 0.000 0.290 89 G C -0.090 174.844 174.900 0.057 0.000 1.032 89 G CA 0.101 45.227 45.100 0.043 0.000 1.269 89 G HN 0.630 nan 8.290 nan 0.000 0.511 90 C N 0.569 119.919 119.300 0.085 0.000 2.562 90 C HA 0.749 5.209 4.460 0.001 0.000 0.332 90 C C 0.743 175.848 174.990 0.191 0.000 1.201 90 C CA -1.010 58.093 59.018 0.142 0.000 1.803 90 C CB 2.056 29.897 27.740 0.168 0.000 2.328 90 C HN 0.815 nan 8.230 nan 0.000 0.500 91 K N 1.562 122.143 120.400 0.301 0.000 2.250 91 K HA 0.464 4.785 4.320 0.001 0.000 0.280 91 K C -0.861 175.992 176.600 0.422 0.000 1.098 91 K CA -0.120 56.361 56.287 0.324 0.000 0.916 91 K CB 0.214 32.922 32.500 0.348 0.000 1.209 91 K HN 0.532 nan 8.250 nan 0.000 0.461 92 V N 4.291 124.386 119.914 0.302 0.000 2.508 92 V HA 0.106 4.227 4.120 0.001 0.000 0.281 92 V C 1.049 177.299 176.094 0.259 0.000 1.041 92 V CA 0.176 62.663 62.300 0.312 0.000 1.016 92 V CB 0.931 32.888 31.823 0.224 0.000 0.984 92 V HN 0.953 nan 8.190 nan 0.000 0.478 93 A N 4.240 127.186 122.820 0.209 0.000 2.275 93 A HA 0.519 4.840 4.320 0.001 0.000 0.212 93 A C 0.733 178.387 177.584 0.117 0.000 1.201 93 A CA 0.643 52.760 52.037 0.133 0.000 0.843 93 A CB -0.087 18.891 19.000 -0.037 0.000 0.873 93 A HN 1.190 nan 8.150 nan 0.000 0.492 94 S N -1.482 114.316 115.700 0.162 0.000 2.683 94 S HA 0.370 4.841 4.470 0.001 0.000 0.278 94 S C -1.765 172.931 174.600 0.160 0.000 1.059 94 S CA -0.959 57.320 58.200 0.132 0.000 0.847 94 S CB 0.691 63.952 63.200 0.100 0.000 1.078 94 S HN 0.082 nan 8.310 nan 0.000 0.456 95 E N 0.786 121.032 120.200 0.077 0.000 2.222 95 E HA 0.493 4.844 4.350 0.001 0.000 0.272 95 E C -2.788 173.795 176.600 -0.028 0.000 0.982 95 E CA -2.296 54.105 56.400 0.001 0.000 0.842 95 E CB 0.847 30.535 29.700 -0.020 0.000 1.144 95 E HN 0.439 nan 8.360 nan 0.000 0.397 96 P HA -0.037 nan 4.420 nan 0.000 0.253 96 P C -1.171 175.924 177.300 -0.342 0.000 1.159 96 P CA 0.897 63.777 63.100 -0.367 0.000 0.779 96 P CB 0.142 31.654 31.700 -0.314 0.000 0.745 97 A N 3.083 125.683 122.820 -0.367 0.000 2.609 97 A HA 0.462 4.782 4.320 0.001 0.000 0.291 97 A C -0.778 176.803 177.584 -0.004 0.000 1.096 97 A CA -0.673 51.328 52.037 -0.061 0.000 0.684 97 A CB 0.997 20.006 19.000 0.015 0.000 1.282 97 A HN 0.179 nan 8.150 nan 0.000 0.412 98 V N 2.229 122.235 119.914 0.154 0.000 2.493 98 V HA 0.052 4.173 4.120 0.001 0.000 0.292 98 V C 0.521 176.653 176.094 0.064 0.000 1.016 98 V CA 0.497 62.883 62.300 0.143 0.000 1.097 98 V CB -0.337 31.559 31.823 0.122 0.000 0.947 98 V HN 0.605 nan 8.190 nan 0.000 0.479 99 L N 4.580 125.834 121.223 0.051 0.000 2.467 99 L HA 0.263 4.603 4.340 0.001 0.000 0.270 99 L C 1.277 178.155 176.870 0.013 0.000 1.205 99 L CA 0.281 55.139 54.840 0.030 0.000 0.828 99 L CB 0.262 42.344 42.059 0.038 0.000 1.101 99 L HN 0.736 nan 8.230 nan 0.000 0.479 100 A N 0.330 123.154 122.820 0.007 0.000 2.431 100 A HA 0.169 4.489 4.320 0.001 0.000 0.239 100 A C 0.837 178.394 177.584 -0.046 0.000 1.230 100 A CA 0.053 52.082 52.037 -0.014 0.000 0.928 100 A CB -0.199 18.802 19.000 0.003 0.000 1.006 100 A HN 0.770 nan 8.150 nan 0.000 0.520 101 T N -0.989 113.544 114.554 -0.037 0.000 2.868 101 T HA 0.456 4.806 4.350 0.001 0.000 0.292 101 T C -2.765 171.785 174.700 -0.249 0.000 1.028 101 T CA -1.698 60.350 62.100 -0.086 0.000 1.059 101 T CB 0.120 69.007 68.868 0.031 0.000 0.991 101 T HN 0.007 nan 8.240 nan 0.000 0.531 102 P HA 0.217 nan 4.420 nan 0.000 0.260 102 P C 1.155 178.010 177.300 -0.741 0.000 1.172 102 P CA 1.447 64.127 63.100 -0.700 0.000 0.760 102 P CB -0.097 30.886 31.700 -1.194 0.000 0.773 103 G N 2.046 110.364 108.800 -0.804 0.000 2.258 103 G HA2 -0.025 3.936 3.960 0.001 0.000 0.233 103 G HA3 -0.025 3.936 3.960 0.001 0.000 0.233 103 G C 0.715 175.445 174.900 -0.283 0.000 1.006 103 G CA 0.094 44.706 45.100 -0.814 0.000 0.620 103 G HN 0.989 nan 8.290 nan 0.000 0.511 104 G N -0.295 108.387 108.800 -0.196 0.000 2.547 104 G HA2 0.403 4.364 3.960 0.001 0.000 0.271 104 G HA3 0.403 4.364 3.960 0.001 0.000 0.271 104 G C 1.209 176.103 174.900 -0.010 0.000 1.209 104 G CA 1.754 46.809 45.100 -0.074 0.000 0.959 104 G HN 2.897 nan 8.290 nan 0.000 0.563 105 G N -2.700 106.122 108.800 0.036 0.000 2.498 105 G HA2 0.452 4.413 3.960 0.001 0.000 0.651 105 G HA3 0.452 4.413 3.960 0.001 0.000 0.651 105 G C -0.779 174.222 174.900 0.168 0.000 1.284 105 G CA 0.403 45.558 45.100 0.091 0.000 0.950 105 G HN 2.344 nan 8.290 nan 0.000 0.511 106 Y N 1.324 121.652 120.300 0.047 0.000 2.526 106 Y HA 0.632 5.183 4.550 0.001 0.000 0.328 106 Y C 0.467 176.431 175.900 0.107 0.000 0.995 106 Y CA 0.589 58.729 58.100 0.066 0.000 1.304 106 Y CB 0.856 39.349 38.460 0.055 0.000 1.096 106 Y HN 1.384 nan 8.280 nan 0.000 0.499 107 G N 3.858 112.557 108.800 -0.169 0.000 2.827 107 G HA2 0.631 4.592 3.960 0.001 0.000 0.296 107 G HA3 0.631 4.592 3.960 0.001 0.000 0.296 107 G C -1.875 173.029 174.900 0.006 0.000 1.362 107 G CA -0.750 44.305 45.100 -0.075 0.000 0.809 107 G HN 0.694 nan 8.290 nan 0.000 0.522 108 F N -1.701 118.195 119.950 -0.090 0.000 2.686 108 F HA 0.855 5.382 4.527 0.001 0.000 0.311 108 F C -0.858 174.965 175.800 0.039 0.000 1.128 108 F CA -1.492 56.484 58.000 -0.040 0.000 0.946 108 F CB 1.506 40.483 39.000 -0.038 0.000 1.336 108 F HN 0.499 nan 8.300 nan 0.000 0.457 109 R N 1.599 122.065 120.500 -0.057 0.000 2.778 109 R HA 0.790 5.130 4.340 0.001 0.000 0.277 109 R C -1.695 174.597 176.300 -0.012 0.000 0.977 109 R CA -0.896 55.062 56.100 -0.237 0.000 0.950 109 R CB 2.418 32.576 30.300 -0.235 0.000 1.165 109 R HN 0.797 nan 8.270 nan 0.000 0.474 110 F N -0.990 118.819 119.950 -0.235 0.000 2.686 110 F HA 0.575 5.103 4.527 0.001 0.000 0.311 110 F C -1.658 174.038 175.800 -0.172 0.000 1.128 110 F CA -1.488 56.458 58.000 -0.090 0.000 0.946 110 F CB 0.907 40.002 39.000 0.159 0.000 1.336 110 F HN 0.183 nan 8.300 nan 0.000 0.457 111 F N 1.749 121.884 119.950 0.309 0.000 2.421 111 F HA 0.575 5.102 4.527 0.001 0.000 0.337 111 F C 0.805 176.742 175.800 0.229 0.000 1.105 111 F CA -0.588 57.515 58.000 0.170 0.000 1.049 111 F CB 1.836 40.967 39.000 0.219 0.000 1.139 111 F HN 0.763 nan 8.300 nan 0.000 0.479 112 S N 2.816 118.687 115.700 0.284 0.000 2.587 112 S HA 0.157 4.628 4.470 0.001 0.000 0.260 112 S C -1.944 172.594 174.600 -0.103 0.000 1.353 112 S CA -0.899 57.266 58.200 -0.060 0.000 0.995 112 S CB 0.711 63.941 63.200 0.051 0.000 0.912 112 S HN 0.421 nan 8.310 nan 0.000 0.568 113 P HA -0.070 nan 4.420 nan 0.000 0.218 113 P C 0.458 177.802 177.300 0.073 0.000 1.146 113 P CA 1.218 64.247 63.100 -0.119 0.000 0.813 113 P CB -0.047 31.513 31.700 -0.234 0.000 0.778 114 D N -2.367 118.016 120.400 -0.028 0.000 2.347 114 D HA 0.103 4.743 4.640 0.001 0.000 0.213 114 D C 1.577 177.648 176.300 -0.382 0.000 0.985 114 D CA 1.167 55.137 54.000 -0.049 0.000 0.879 114 D CB -0.305 40.495 40.800 -0.000 0.000 0.919 114 D HN 0.144 nan 8.370 nan 0.000 0.526 115 G N -0.244 108.120 108.800 -0.727 0.000 2.168 115 G HA2 -0.208 3.752 3.960 0.001 0.000 0.197 115 G HA3 -0.208 3.752 3.960 0.001 0.000 0.197 115 G C -0.183 174.420 174.900 -0.495 0.000 0.997 115 G CA -0.423 43.711 45.100 -1.611 0.000 0.658 115 G HN 0.149 nan 8.290 nan 0.000 0.513 116 L N 0.838 122.003 121.223 -0.096 0.000 2.312 116 L HA 0.695 5.035 4.340 0.001 0.000 0.281 116 L C 0.507 177.425 176.870 0.080 0.000 1.070 116 L CA -1.057 53.784 54.840 0.002 0.000 0.805 116 L CB 1.325 43.363 42.059 -0.035 0.000 1.174 116 L HN 0.193 nan 8.230 nan 0.000 0.434 117 L N 4.426 125.596 121.223 -0.088 0.000 2.361 117 L HA 0.375 4.715 4.340 0.001 0.000 0.278 117 L C -0.769 175.741 176.870 -0.599 0.000 1.113 117 L CA 0.685 55.278 54.840 -0.411 0.000 0.849 117 L CB -0.336 41.466 42.059 -0.428 0.000 1.155 117 L HN 0.283 nan 8.230 nan 0.000 0.452 118 F N 3.274 122.756 119.950 -0.780 0.000 2.556 118 F HA 0.550 5.077 4.527 0.001 0.000 0.327 118 F C 0.156 175.415 175.800 -0.903 0.000 1.059 118 F CA -0.578 56.926 58.000 -0.827 0.000 0.953 118 F CB 1.711 40.079 39.000 -1.054 0.000 1.227 118 F HN 0.461 nan 8.300 nan 0.000 0.478 119 E N 1.378 121.318 120.200 -0.432 0.000 2.272 119 E HA 0.624 4.974 4.350 0.001 0.000 0.269 119 E C -2.084 174.351 176.600 -0.276 0.000 0.877 119 E CA -0.634 55.523 56.400 -0.404 0.000 0.755 119 E CB 2.218 31.737 29.700 -0.302 0.000 1.192 119 E HN 0.411 nan 8.360 nan 0.000 0.422 120 V N 3.169 122.871 119.914 -0.354 0.000 2.495 120 V HA 0.598 4.719 4.120 0.001 0.000 0.298 120 V C -0.445 175.604 176.094 -0.075 0.000 1.031 120 V CA -0.440 61.772 62.300 -0.146 0.000 0.871 120 V CB 1.429 33.219 31.823 -0.055 0.000 0.988 120 V HN 0.789 nan 8.190 nan 0.000 0.432 121 S N 2.483 118.193 115.700 0.016 0.000 2.570 121 S HA 0.879 5.350 4.470 0.001 0.000 0.270 121 S C -0.683 173.978 174.600 0.100 0.000 1.149 121 S CA -0.468 57.772 58.200 0.066 0.000 0.837 121 S CB 2.131 65.358 63.200 0.045 0.000 1.124 121 S HN 1.162 nan 8.310 nan 0.000 0.465 122 S N -0.491 115.299 115.700 0.151 0.000 2.632 122 S HA 0.717 5.188 4.470 0.001 0.000 0.289 122 S C -0.977 173.697 174.600 0.123 0.000 1.115 122 S CA -0.544 57.735 58.200 0.133 0.000 0.889 122 S CB 1.073 64.368 63.200 0.157 0.000 1.116 122 S HN 0.885 nan 8.310 nan 0.000 0.486 123 D N -0.373 120.075 120.400 0.079 0.000 2.772 123 D HA -0.117 4.524 4.640 0.001 0.000 0.233 123 D C -0.287 176.048 176.300 0.059 0.000 1.143 123 D CA 0.633 54.670 54.000 0.061 0.000 0.700 123 D CB -1.901 38.932 40.800 0.055 0.000 1.076 123 D HN 0.444 nan 8.370 nan 0.000 0.430 124 V N 0.366 120.315 119.914 0.058 0.000 2.715 124 V HA 0.356 4.477 4.120 0.001 0.000 0.299 124 V C 1.436 177.559 176.094 0.047 0.000 1.054 124 V CA -0.110 62.216 62.300 0.043 0.000 1.077 124 V CB 1.437 33.290 31.823 0.050 0.000 0.972 124 V HN 0.425 nan 8.190 nan 0.000 0.484 125 A N 5.305 128.145 122.820 0.033 0.000 2.547 125 A HA 0.143 4.464 4.320 0.001 0.000 0.233 125 A C 0.389 178.051 177.584 0.129 0.000 1.067 125 A CA 0.233 52.316 52.037 0.076 0.000 0.763 125 A CB -0.082 18.970 19.000 0.087 0.000 1.007 125 A HN 0.839 nan 8.150 nan 0.000 0.506 126 K N 1.370 121.828 120.400 0.096 0.000 2.211 126 K HA 0.455 4.776 4.320 0.001 0.000 0.275 126 K C 0.689 177.329 176.600 0.068 0.000 1.024 126 K CA 0.097 56.430 56.287 0.077 0.000 0.887 126 K CB 1.596 34.123 32.500 0.045 0.000 1.084 126 K HN 0.818 nan 8.250 nan 0.000 0.463 127 G N 1.214 110.038 108.800 0.040 0.000 2.525 127 G HA2 0.510 4.470 3.960 0.001 0.000 0.287 127 G HA3 0.510 4.470 3.960 0.001 0.000 0.287 127 G C -0.644 174.250 174.900 -0.009 0.000 1.350 127 G CA -0.674 44.413 45.100 -0.022 0.000 1.039 127 G HN 0.653 nan 8.290 nan 0.000 0.513 128 A N -0.694 122.113 122.820 -0.021 0.000 2.304 128 A HA 0.673 4.993 4.320 0.001 0.000 0.271 128 A C 0.276 177.859 177.584 -0.001 0.000 1.091 128 A CA -0.227 51.805 52.037 -0.008 0.000 0.812 128 A CB 0.545 19.539 19.000 -0.011 0.000 1.056 128 A HN 0.909 nan 8.150 nan 0.000 0.489 129 K N 0.391 120.792 120.400 0.003 0.000 2.469 129 K HA 0.742 5.063 4.320 0.001 0.000 0.254 129 K C -0.952 175.650 176.600 0.003 0.000 0.939 129 K CA -0.820 55.471 56.287 0.007 0.000 0.812 129 K CB 1.980 34.486 32.500 0.010 0.000 1.301 129 K HN 0.713 nan 8.250 nan 0.000 0.433 130 R N 1.295 121.796 120.500 0.002 0.000 2.673 130 R HA 0.235 4.576 4.340 0.001 0.000 0.281 130 R C -1.390 174.905 176.300 -0.007 0.000 0.991 130 R CA -0.616 55.482 56.100 -0.003 0.000 0.896 130 R CB 1.653 31.951 30.300 -0.005 0.000 1.201 130 R HN 0.740 nan 8.270 nan 0.000 0.457 131 D N 5.234 125.628 120.400 -0.010 0.000 2.365 131 D HA 0.169 4.810 4.640 0.001 0.000 0.237 131 D C 0.315 176.602 176.300 -0.022 0.000 1.190 131 D CA 0.019 54.010 54.000 -0.016 0.000 0.867 131 D CB 0.746 41.538 40.800 -0.014 0.000 1.050 131 D HN 0.353 nan 8.370 nan 0.000 0.491 132 L N 1.084 122.288 121.223 -0.032 0.000 2.473 132 L HA 0.297 4.638 4.340 0.001 0.000 0.268 132 L C 0.982 177.825 176.870 -0.045 0.000 1.215 132 L CA -0.377 54.438 54.840 -0.042 0.000 0.823 132 L CB 0.264 42.285 42.059 -0.063 0.000 1.099 132 L HN 0.267 nan 8.230 nan 0.000 0.483 133 A N 2.082 124.879 122.820 -0.038 0.000 2.312 133 A HA 0.445 4.766 4.320 0.001 0.000 0.328 133 A C -0.079 177.470 177.584 -0.058 0.000 1.158 133 A CA -0.669 51.351 52.037 -0.027 0.000 0.821 133 A CB 0.814 19.819 19.000 0.009 0.000 1.170 133 A HN 0.794 nan 8.150 nan 0.000 0.490 134 R N 0.562 121.006 120.500 -0.092 0.000 2.538 134 R HA 0.131 4.472 4.340 0.001 0.000 0.282 134 R C -0.667 175.522 176.300 -0.186 0.000 1.009 134 R CA 1.070 57.002 56.100 -0.279 0.000 1.063 134 R CB -0.086 29.992 30.300 -0.370 0.000 0.945 134 R HN 0.866 nan 8.270 nan 0.000 0.414 135 W N 0.561 121.816 121.300 -0.075 0.000 1.119 135 W HA -0.230 4.431 4.660 0.001 0.000 0.243 135 W C 0.833 177.296 176.519 -0.093 0.000 1.001 135 W CA 0.601 57.897 57.345 -0.082 0.000 0.385 135 W CB -1.143 28.277 29.460 -0.068 0.000 2.011 135 W HN 0.717 nan 8.180 nan 0.000 1.078 136 E N 0.339 120.556 120.200 0.029 0.000 2.152 136 E HA 0.095 4.446 4.350 0.001 0.000 0.192 136 E C 2.042 178.590 176.600 -0.086 0.000 0.983 136 E CA 1.027 57.416 56.400 -0.019 0.000 0.818 136 E CB -0.592 29.076 29.700 -0.054 0.000 0.758 136 E HN 0.338 nan 8.360 nan 0.000 0.467 137 G N 1.515 110.219 108.800 -0.160 0.000 2.221 137 G HA2 -0.263 3.698 3.960 0.001 0.000 0.265 137 G HA3 -0.263 3.698 3.960 0.001 0.000 0.265 137 G C 0.139 174.781 174.900 -0.430 0.000 1.041 137 G CA 0.493 45.423 45.100 -0.283 0.000 0.807 137 G HN 0.318 nan 8.290 nan 0.000 0.502 138 V N -3.673 116.020 119.914 -0.369 0.000 2.914 138 V HA 0.918 5.038 4.120 0.001 0.000 0.314 138 V C -2.223 173.669 176.094 -0.336 0.000 1.084 138 V CA -3.040 59.031 62.300 -0.382 0.000 0.963 138 V CB 2.143 33.834 31.823 -0.220 0.000 1.025 138 V HN 0.037 nan 8.190 nan 0.000 0.432 139 P HA 0.223 nan 4.420 nan 0.000 0.266 139 P C 0.658 177.953 177.300 -0.008 0.000 1.195 139 P CA 0.048 63.093 63.100 -0.092 0.000 0.768 139 P CB 1.086 32.819 31.700 0.054 0.000 0.838 140 V N 2.674 122.603 119.914 0.026 0.000 2.426 140 V HA 0.000 4.121 4.120 0.001 0.000 0.242 140 V C 0.989 177.134 176.094 0.085 0.000 1.036 140 V CA 1.582 63.899 62.300 0.029 0.000 1.044 140 V CB -0.724 31.101 31.823 0.004 0.000 0.688 140 V HN 0.695 nan 8.190 nan 0.000 0.462 141 K N -1.126 119.352 120.400 0.130 0.000 2.556 141 K HA 0.431 4.752 4.320 0.001 0.000 0.289 141 K C -1.302 175.398 176.600 0.167 0.000 1.040 141 K CA -0.907 55.466 56.287 0.144 0.000 0.894 141 K CB 1.602 34.152 32.500 0.083 0.000 1.547 141 K HN -0.020 nan 8.250 nan 0.000 0.417 142 I N 2.030 122.655 120.570 0.091 0.000 2.471 142 I HA -0.032 4.138 4.170 0.001 0.000 0.286 142 I C 1.229 177.334 176.117 -0.020 0.000 1.079 142 I CA 0.091 61.351 61.300 -0.068 0.000 1.398 142 I CB 1.622 39.565 38.000 -0.094 0.000 1.403 142 I HN 0.860 nan 8.210 nan 0.000 0.530 143 S N 5.961 121.637 115.700 -0.040 0.000 2.355 143 S HA 0.031 4.502 4.470 0.001 0.000 0.216 143 S C 0.353 175.042 174.600 0.147 0.000 1.037 143 S CA 0.557 58.803 58.200 0.077 0.000 0.955 143 S CB 0.155 63.453 63.200 0.163 0.000 0.877 143 S HN 0.797 nan 8.310 nan 0.000 0.488 144 H N -1.586 117.493 119.070 0.014 0.000 2.948 144 H HA 0.554 5.111 4.556 0.001 0.000 0.315 144 H C -1.588 173.744 175.328 0.007 0.000 1.360 144 H CA -1.040 55.035 56.048 0.044 0.000 1.125 144 H CB 0.405 30.247 29.762 0.133 0.000 1.844 144 H HN 0.280 nan 8.280 nan 0.000 0.529 145 I N 1.421 122.028 120.570 0.063 0.000 2.569 145 I HA 0.304 4.474 4.170 0.001 0.000 0.290 145 I C -0.605 175.424 176.117 -0.148 0.000 1.088 145 I CA -1.120 60.122 61.300 -0.097 0.000 1.047 145 I CB 2.538 40.486 38.000 -0.087 0.000 1.237 145 I HN 0.222 nan 8.210 nan 0.000 0.421 146 V N 6.822 126.537 119.914 -0.331 0.000 2.435 146 V HA 0.519 4.640 4.120 0.001 0.000 0.290 146 V C -0.073 175.828 176.094 -0.321 0.000 1.030 146 V CA -0.427 61.644 62.300 -0.381 0.000 0.881 146 V CB 1.850 33.344 31.823 -0.548 0.000 0.983 146 V HN 0.449 nan 8.190 nan 0.000 0.445 147 L N 4.254 125.290 121.223 -0.313 0.000 2.341 147 L HA 0.656 4.997 4.340 0.001 0.000 0.267 147 L C -0.682 176.036 176.870 -0.254 0.000 1.009 147 L CA -0.888 53.830 54.840 -0.204 0.000 0.819 147 L CB 2.137 44.155 42.059 -0.068 0.000 1.323 147 L HN 0.541 nan 8.230 nan 0.000 0.425 148 H N 0.848 119.900 119.070 -0.031 0.000 2.457 148 H HA 0.490 5.047 4.556 0.001 0.000 0.335 148 H C -0.900 174.438 175.328 0.016 0.000 1.115 148 H CA -0.220 55.814 56.048 -0.023 0.000 1.219 148 H CB 2.303 32.052 29.762 -0.022 0.000 1.471 148 H HN 0.470 nan 8.280 nan 0.000 0.491 149 S N 3.151 118.954 115.700 0.172 0.000 2.547 149 S HA 0.297 4.768 4.470 0.001 0.000 0.281 149 S C -2.122 172.574 174.600 0.160 0.000 1.118 149 S CA -1.479 56.812 58.200 0.151 0.000 0.947 149 S CB 1.626 64.923 63.200 0.161 0.000 1.053 149 S HN 0.265 nan 8.310 nan 0.000 0.482 150 P HA 0.047 nan 4.420 nan 0.000 0.220 150 P C -0.515 176.870 177.300 0.142 0.000 1.148 150 P CA 0.988 64.153 63.100 0.108 0.000 0.803 150 P CB -0.062 31.682 31.700 0.073 0.000 0.782 151 N N -0.873 117.910 118.700 0.139 0.000 2.813 151 N HA 0.044 4.785 4.740 0.001 0.000 0.282 151 N C 1.089 176.670 175.510 0.119 0.000 1.748 151 N CA -0.318 52.792 53.050 0.101 0.000 0.860 151 N CB 0.032 38.557 38.487 0.062 0.000 1.204 151 N HN 0.241 nan 8.380 nan 0.000 0.490 152 H N 0.248 119.377 119.070 0.099 0.000 2.352 152 H HA -0.139 4.418 4.556 0.001 0.000 0.299 152 H C 1.061 176.475 175.328 0.143 0.000 1.097 152 H CA 1.217 57.328 56.048 0.105 0.000 1.311 152 H CB 0.030 29.853 29.762 0.102 0.000 1.377 152 H HN 0.330 nan 8.280 nan 0.000 0.504 153 Q N 1.390 120.992 119.800 -0.331 0.000 2.133 153 Q HA -0.098 4.243 4.340 0.001 0.000 0.208 153 Q C 0.724 176.754 176.000 0.048 0.000 0.991 153 Q CA 1.018 56.761 55.803 -0.099 0.000 0.867 153 Q CB -0.368 28.256 28.738 -0.190 0.000 0.911 153 Q HN 0.651 nan 8.270 nan 0.000 0.417 157 K N 0.796 121.312 120.400 0.193 0.000 2.152 157 K HA -0.043 4.278 4.320 0.001 0.000 0.206 157 K C 1.705 178.407 176.600 0.170 0.000 1.048 157 K CA 2.116 58.499 56.287 0.161 0.000 0.933 157 K CB -0.361 32.221 32.500 0.136 0.000 0.721 157 K HN 0.523 nan 8.250 nan 0.000 0.447 158 F N -0.612 119.380 119.950 0.071 0.000 2.259 158 F HA -0.029 4.499 4.527 0.001 0.000 0.298 158 F C 1.415 177.172 175.800 -0.072 0.000 1.088 158 F CA 1.081 59.070 58.000 -0.019 0.000 1.358 158 F CB -0.056 38.899 39.000 -0.074 0.000 1.040 158 F HN -0.059 nan 8.300 nan 0.000 0.505 159 F N 0.434 120.306 119.950 -0.130 0.000 2.234 159 F HA -0.103 4.424 4.527 0.001 0.000 0.296 159 F C 2.733 178.536 175.800 0.006 0.000 1.089 159 F CA 1.733 59.619 58.000 -0.191 0.000 1.343 159 F CB -0.893 37.933 39.000 -0.291 0.000 1.040 159 F HN 0.041 nan 8.300 nan 0.000 0.498 160 T N -2.892 111.776 114.554 0.190 0.000 2.732 160 T HA -0.121 4.229 4.350 0.001 0.000 0.261 160 T C 1.503 176.242 174.700 0.065 0.000 1.040 160 T CA 1.497 63.692 62.100 0.158 0.000 1.145 160 T CB -0.480 68.460 68.868 0.122 0.000 0.866 160 T HN 0.035 nan 8.240 nan 0.000 0.427 161 D N 0.769 121.173 120.400 0.007 0.000 2.213 161 D HA 0.092 4.733 4.640 0.001 0.000 0.205 161 D C 2.251 178.490 176.300 -0.103 0.000 0.961 161 D CA 0.543 54.527 54.000 -0.026 0.000 0.853 161 D CB 0.000 40.803 40.800 0.004 0.000 0.967 161 D HN 0.372 nan 8.370 nan 0.000 0.496 162 V N 0.385 120.142 119.914 -0.261 0.000 2.672 162 V HA 0.037 4.157 4.120 0.001 0.000 0.242 162 V C 2.246 178.145 176.094 -0.325 0.000 1.059 162 V CA 0.567 62.651 62.300 -0.360 0.000 1.081 162 V CB 0.047 31.451 31.823 -0.698 0.000 0.752 162 V HN 0.095 nan 8.190 nan 0.000 0.472 163 L N 0.293 121.312 121.223 -0.340 0.000 2.477 163 L HA 0.404 4.745 4.340 0.001 0.000 0.220 163 L C 1.858 178.743 176.870 0.023 0.000 1.106 163 L CA 0.988 55.761 54.840 -0.111 0.000 0.851 163 L CB -0.163 41.890 42.059 -0.010 0.000 0.994 163 L HN 0.547 nan 8.230 nan 0.000 0.462 164 G N -0.119 108.717 108.800 0.061 0.000 2.213 164 G HA2 -0.283 3.678 3.960 0.001 0.000 0.236 164 G HA3 -0.283 3.678 3.960 0.001 0.000 0.236 164 G C 0.258 175.266 174.900 0.179 0.000 0.991 164 G CA -0.432 44.716 45.100 0.080 0.000 0.629 164 G HN 0.150 nan 8.290 nan 0.000 0.517 165 F N 1.662 121.706 119.950 0.155 0.000 2.589 165 F HA 0.434 4.961 4.527 0.001 0.000 0.352 165 F C 1.334 177.216 175.800 0.137 0.000 1.168 165 F CA 0.610 58.736 58.000 0.209 0.000 1.353 165 F CB 0.556 39.673 39.000 0.194 0.000 1.116 165 F HN -0.054 nan 8.300 nan 0.000 0.608 166 K N 1.135 121.711 120.400 0.294 0.000 2.318 166 K HA 0.541 4.862 4.320 0.001 0.000 0.249 166 K C -1.318 175.324 176.600 0.070 0.000 0.942 166 K CA -1.099 55.240 56.287 0.085 0.000 0.808 166 K CB 2.385 34.798 32.500 -0.144 0.000 1.189 166 K HN 0.208 nan 8.250 nan 0.000 0.428 167 V N 2.081 121.998 119.914 0.004 0.000 2.572 167 V HA -0.017 4.104 4.120 0.001 0.000 0.291 167 V C 0.755 176.852 176.094 0.005 0.000 1.039 167 V CA 0.455 62.691 62.300 -0.108 0.000 1.055 167 V CB 1.205 32.876 31.823 -0.253 0.000 0.969 167 V HN 0.872 nan 8.190 nan 0.000 0.482 168 S N 1.998 117.684 115.700 -0.025 0.000 2.514 168 S HA 0.208 4.679 4.470 0.001 0.000 0.223 168 S C 0.152 174.890 174.600 0.231 0.000 1.046 168 S CA 0.050 58.300 58.200 0.084 0.000 0.914 168 S CB 0.181 63.138 63.200 -0.406 0.000 0.807 168 S HN 0.906 nan 8.310 nan 0.000 0.497 169 D N -2.079 118.406 120.400 0.143 0.000 2.694 169 D HA 0.323 4.964 4.640 0.001 0.000 0.260 169 D C -1.992 174.439 176.300 0.220 0.000 1.250 169 D CA -0.365 53.837 54.000 0.337 0.000 0.763 169 D CB 1.007 42.006 40.800 0.330 0.000 1.311 169 D HN 0.077 nan 8.370 nan 0.000 0.420 170 W N 0.937 122.415 121.300 0.297 0.000 2.883 170 W HA 0.485 5.145 4.660 0.001 0.000 0.335 170 W C -0.685 175.932 176.519 0.162 0.000 1.083 170 W CA -0.650 56.787 57.345 0.153 0.000 1.233 170 W CB 1.443 30.926 29.460 0.038 0.000 1.412 170 W HN 0.047 nan 8.180 nan 0.000 0.490 171 L N 4.840 126.207 121.223 0.239 0.000 2.270 171 L HA 0.413 4.754 4.340 0.001 0.000 0.286 171 L C 1.011 177.698 176.870 -0.305 0.000 1.059 171 L CA 1.026 55.848 54.840 -0.030 0.000 0.839 171 L CB -0.106 41.829 42.059 -0.207 0.000 1.221 171 L HN 0.837 nan 8.230 nan 0.000 0.431 172 G N 5.057 113.859 108.800 0.004 0.000 2.622 172 G HA2 -0.355 3.606 3.960 0.001 0.000 0.307 172 G HA3 -0.355 3.606 3.960 0.001 0.000 0.307 172 G C 0.373 175.299 174.900 0.042 0.000 1.226 172 G CA 0.585 45.716 45.100 0.052 0.000 0.997 172 G HN 0.766 nan 8.290 nan 0.000 0.551 173 D N 0.036 120.496 120.400 0.099 0.000 2.563 173 D HA 0.375 5.016 4.640 0.001 0.000 0.237 173 D C 0.525 177.050 176.300 0.374 0.000 1.282 173 D CA 0.303 54.351 54.000 0.081 0.000 0.816 173 D CB -0.278 40.524 40.800 0.002 0.000 1.066 173 D HN 0.642 nan 8.370 nan 0.000 0.501 177 F N 5.460 124.971 119.950 -0.732 0.000 2.436 177 F HA 0.778 5.306 4.527 0.001 0.000 0.340 177 F C 0.263 175.807 175.800 -0.428 0.000 1.113 177 F CA -0.608 57.033 58.000 -0.599 0.000 1.022 177 F CB 1.222 39.861 39.000 -0.602 0.000 1.128 177 F HN 0.330 nan 8.300 nan 0.000 0.466 178 L N 4.019 125.146 121.223 -0.159 0.000 2.362 178 L HA 0.710 5.051 4.340 0.001 0.000 0.271 178 L C -0.422 176.600 176.870 0.253 0.000 1.002 178 L CA -1.060 53.776 54.840 -0.007 0.000 0.818 178 L CB 2.382 44.350 42.059 -0.151 0.000 1.298 178 L HN 0.662 nan 8.230 nan 0.000 0.420 179 R N 0.782 121.486 120.500 0.339 0.000 2.873 179 R HA 0.769 5.110 4.340 0.001 0.000 0.264 179 R C -0.096 176.463 176.300 0.431 0.000 1.026 179 R CA -0.778 55.545 56.100 0.372 0.000 1.002 179 R CB 1.533 31.996 30.300 0.271 0.000 1.174 179 R HN 0.786 nan 8.270 nan 0.000 0.488 180 C N -1.205 118.170 119.300 0.125 0.000 3.692 180 C HA 0.477 4.937 4.460 0.001 0.000 0.277 180 C C -0.744 173.866 174.990 -0.634 0.000 2.095 180 C CA -0.255 58.536 59.018 -0.378 0.000 1.666 180 C CB -1.679 25.572 27.740 -0.815 0.000 3.354 180 C HN 1.067 nan 8.230 nan 0.000 0.474 181 N N -0.206 118.281 118.700 -0.355 0.000 3.465 181 N HA 0.204 4.944 4.740 0.001 0.000 0.332 181 N C 0.444 175.957 175.510 0.005 0.000 1.492 181 N CA 0.245 53.105 53.050 -0.316 0.000 0.867 181 N CB -0.092 38.269 38.487 -0.210 0.000 1.899 181 N HN 0.106 nan 8.380 nan 0.000 0.502 182 S N -1.580 114.125 115.700 0.009 0.000 2.555 182 S HA 0.262 4.732 4.470 0.001 0.000 0.230 182 S C 0.837 175.463 174.600 0.043 0.000 0.978 182 S CA 0.081 58.317 58.200 0.059 0.000 0.934 182 S CB -0.894 62.327 63.200 0.035 0.000 0.766 182 S HN 0.865 nan 8.310 nan 0.000 0.533 183 A N 2.073 124.913 122.820 0.033 0.000 2.440 183 A HA 0.279 4.599 4.320 0.001 0.000 0.251 183 A C 1.195 178.805 177.584 0.043 0.000 1.089 183 A CA -0.232 51.819 52.037 0.023 0.000 0.779 183 A CB -0.279 18.727 19.000 0.009 0.000 1.022 183 A HN 0.547 nan 8.150 nan 0.000 0.492 184 H N 1.978 121.000 119.070 -0.080 0.000 2.297 184 H HA -0.206 4.351 4.556 0.001 0.000 0.289 184 H C 0.391 175.775 175.328 0.092 0.000 1.105 184 H CA 2.593 58.604 56.048 -0.061 0.000 1.219 184 H CB 0.055 29.778 29.762 -0.064 0.000 1.351 184 H HN 0.901 nan 8.280 nan 0.000 0.481 185 H N -3.609 115.518 119.070 0.096 0.000 3.042 185 H HA 0.344 4.901 4.556 0.001 0.000 0.346 185 H C -0.059 175.352 175.328 0.139 0.000 1.294 185 H CA -0.951 55.148 56.048 0.086 0.000 1.141 185 H CB 1.230 31.053 29.762 0.102 0.000 1.872 185 H HN 0.019 nan 8.280 nan 0.000 0.541 186 R N 0.594 121.265 120.500 0.285 0.000 2.435 186 R HA 0.320 4.661 4.340 0.001 0.000 0.221 186 R C -0.021 176.424 176.300 0.241 0.000 0.885 186 R CA 0.098 56.353 56.100 0.258 0.000 1.018 186 R CB 0.930 31.403 30.300 0.289 0.000 1.259 186 R HN 0.508 nan 8.270 nan 0.000 0.597 187 I N 0.340 120.984 120.570 0.122 0.000 2.647 187 I HA 0.530 4.700 4.170 0.001 0.000 0.295 187 I C -0.628 175.304 176.117 -0.308 0.000 1.078 187 I CA -1.403 59.783 61.300 -0.190 0.000 1.048 187 I CB 1.831 39.426 38.000 -0.675 0.000 1.239 187 I HN -0.132 nan 8.210 nan 0.000 0.421 188 A N 6.652 129.228 122.820 -0.406 0.000 2.393 188 A HA 0.845 5.165 4.320 0.001 0.000 0.306 188 A C -1.138 176.081 177.584 -0.608 0.000 1.050 188 A CA -0.470 51.178 52.037 -0.649 0.000 0.724 188 A CB 1.590 20.176 19.000 -0.690 0.000 1.248 188 A HN 0.442 nan 8.150 nan 0.000 0.424 189 I N 2.525 122.702 120.570 -0.656 0.000 2.378 189 I HA 0.508 4.678 4.170 0.001 0.000 0.291 189 I C -0.741 175.143 176.117 -0.388 0.000 0.992 189 I CA -0.571 60.462 61.300 -0.446 0.000 1.154 189 I CB 1.092 38.893 38.000 -0.332 0.000 1.315 189 I HN 0.550 nan 8.210 nan 0.000 0.448 190 L N 9.023 130.067 121.223 -0.298 0.000 2.341 190 L HA 0.700 5.041 4.340 0.001 0.000 0.267 190 L C -2.524 174.321 176.870 -0.042 0.000 1.009 190 L CA -2.013 52.700 54.840 -0.211 0.000 0.819 190 L CB 2.450 44.329 42.059 -0.300 0.000 1.323 190 L HN 0.254 nan 8.230 nan 0.000 0.425 191 P HA 0.598 nan 4.420 nan 0.000 0.275 191 P C -0.782 176.592 177.300 0.122 0.000 1.228 191 P CA -0.129 62.944 63.100 -0.045 0.000 0.786 191 P CB 1.061 32.629 31.700 -0.219 0.000 0.927 192 G N 2.219 111.058 108.800 0.066 0.000 2.368 192 G HA2 0.160 4.120 3.960 0.001 0.000 0.302 192 G HA3 0.160 4.120 3.960 0.001 0.000 0.302 192 G C -3.353 171.518 174.900 -0.048 0.000 1.329 192 G CA -0.897 44.141 45.100 -0.104 0.000 0.935 192 G HN 0.290 nan 8.290 nan 0.000 0.590 193 P HA 0.210 nan 4.420 nan 0.000 0.268 193 P C -2.485 174.829 177.300 0.024 0.000 1.208 193 P CA -0.781 62.298 63.100 -0.035 0.000 0.777 193 P CB 0.026 31.691 31.700 -0.058 0.000 0.875 194 P HA -0.028 nan 4.420 nan 0.000 0.257 194 P C -0.096 177.233 177.300 0.049 0.000 1.269 194 P CA 0.447 63.574 63.100 0.046 0.000 1.122 194 P CB -0.672 31.028 31.700 0.000 0.000 1.285 195 C N 2.588 121.946 119.300 0.097 0.000 3.314 195 C HA 0.629 5.090 4.460 0.001 0.000 0.344 195 C C -1.020 174.035 174.990 0.109 0.000 1.461 195 C CA -1.307 57.769 59.018 0.098 0.000 1.249 195 C CB 0.804 28.613 27.740 0.115 0.000 1.632 195 C HN 0.432 nan 8.230 nan 0.000 0.452 196 L N 2.321 123.599 121.223 0.092 0.000 2.275 196 L HA 0.408 4.749 4.340 0.001 0.000 0.288 196 L C 0.852 177.807 176.870 0.142 0.000 1.046 196 L CA -0.214 54.657 54.840 0.052 0.000 0.805 196 L CB 0.882 42.938 42.059 -0.006 0.000 1.193 196 L HN 0.903 nan 8.230 nan 0.000 0.426 197 N N 3.176 121.916 118.700 0.067 0.000 2.178 197 N HA -0.007 4.733 4.740 0.001 0.000 0.189 197 N C -0.263 175.406 175.510 0.265 0.000 1.048 197 N CA 0.816 53.962 53.050 0.160 0.000 0.855 197 N CB 0.295 38.773 38.487 -0.016 0.000 1.028 197 N HN 0.812 nan 8.380 nan 0.000 0.441 198 H N -1.959 117.209 119.070 0.164 0.000 3.008 198 H HA 0.485 5.041 4.556 0.001 0.000 0.354 198 H C -1.495 173.913 175.328 0.132 0.000 1.252 198 H CA -0.764 55.413 56.048 0.215 0.000 1.117 198 H CB 1.176 31.137 29.762 0.330 0.000 1.857 198 H HN -0.185 nan 8.280 nan 0.000 0.547 199 V N 0.966 121.050 119.914 0.282 0.000 2.487 199 V HA 0.601 4.722 4.120 0.001 0.000 0.298 199 V C 0.195 176.343 176.094 0.089 0.000 1.028 199 V CA -0.542 61.804 62.300 0.076 0.000 0.860 199 V CB 0.960 32.842 31.823 0.099 0.000 0.991 199 V HN 0.999 nan 8.190 nan 0.000 0.427 200 A N 4.526 127.237 122.820 -0.181 0.000 2.305 200 A HA 0.835 5.156 4.320 0.001 0.000 0.322 200 A C -1.313 176.155 177.584 -0.193 0.000 1.187 200 A CA -0.379 51.558 52.037 -0.167 0.000 0.825 200 A CB 0.552 19.124 19.000 -0.713 0.000 1.164 200 A HN 0.745 nan 8.150 nan 0.000 0.498 201 Y N 1.191 121.654 120.300 0.272 0.000 2.335 201 Y HA 0.359 4.910 4.550 0.001 0.000 0.338 201 Y C 0.519 176.541 175.900 0.202 0.000 0.977 201 Y CA -0.316 57.960 58.100 0.293 0.000 1.114 201 Y CB 1.536 40.288 38.460 0.485 0.000 1.182 201 Y HN 0.919 nan 8.280 nan 0.000 0.463 205 S N -2.274 113.315 115.700 -0.187 0.000 2.656 205 S HA 0.528 4.999 4.470 0.001 0.000 0.273 205 S C 0.589 175.081 174.600 -0.180 0.000 1.168 205 S CA -0.020 58.070 58.200 -0.184 0.000 0.817 205 S CB 1.131 64.179 63.200 -0.254 0.000 1.146 205 S HN -0.065 nan 8.310 nan 0.000 0.475 206 V N 1.451 121.285 119.914 -0.132 0.000 2.407 206 V HA -0.134 3.986 4.120 0.001 0.000 0.248 206 V C 2.076 178.097 176.094 -0.123 0.000 1.055 206 V CA 2.295 64.550 62.300 -0.075 0.000 1.049 206 V CB -0.961 30.875 31.823 0.022 0.000 0.662 206 V HN 0.871 nan 8.190 nan 0.000 0.455 207 D N -0.182 120.063 120.400 -0.259 0.000 2.123 207 D HA -0.097 4.544 4.640 0.001 0.000 0.196 207 D C 1.078 177.135 176.300 -0.404 0.000 0.992 207 D CA 0.920 54.660 54.000 -0.434 0.000 0.833 207 D CB -0.234 39.916 40.800 -1.084 0.000 0.954 207 D HN 0.482 nan 8.370 nan 0.000 0.455 212 G N 0.588 109.336 108.800 -0.087 0.000 2.402 212 G HA2 -0.098 3.862 3.960 0.001 0.000 0.216 212 G HA3 -0.098 3.862 3.960 0.001 0.000 0.216 212 G C 1.440 176.412 174.900 0.120 0.000 1.162 212 G CA 1.020 46.019 45.100 -0.169 0.000 0.777 212 G HN 0.454 nan 8.290 nan 0.000 0.539 213 A N -0.022 122.953 122.820 0.259 0.000 1.933 213 A HA -0.123 4.197 4.320 0.001 0.000 0.218 213 A C 2.129 179.871 177.584 0.263 0.000 1.175 213 A CA 1.872 54.145 52.037 0.393 0.000 0.628 213 A CB -0.753 18.546 19.000 0.497 0.000 0.814 213 A HN 0.541 nan 8.150 nan 0.000 0.444 214 H N -0.310 118.839 119.070 0.132 0.000 2.363 214 H HA -0.040 4.517 4.556 0.001 0.000 0.301 214 H C 2.255 177.617 175.328 0.057 0.000 1.074 214 H CA 1.608 57.713 56.048 0.096 0.000 1.354 214 H CB -0.161 29.648 29.762 0.079 0.000 1.397 214 H HN 0.513 nan 8.280 nan 0.000 0.516 215 R N 0.056 120.611 120.500 0.093 0.000 2.120 215 R HA -0.109 4.231 4.340 0.001 0.000 0.234 215 R C 2.240 178.507 176.300 -0.054 0.000 1.123 215 R CA 1.084 57.189 56.100 0.008 0.000 0.975 215 R CB -0.018 30.289 30.300 0.011 0.000 0.866 215 R HN 0.220 nan 8.270 nan 0.000 0.446 216 L N 0.807 122.002 121.223 -0.046 0.000 2.156 216 L HA -0.068 4.273 4.340 0.001 0.000 0.208 216 L C 2.259 179.125 176.870 -0.008 0.000 1.095 216 L CA 1.376 56.183 54.840 -0.055 0.000 0.770 216 L CB -0.344 41.586 42.059 -0.216 0.000 0.914 216 L HN 0.017 nan 8.230 nan 0.000 0.439 217 K N -0.121 120.271 120.400 -0.014 0.000 2.097 217 K HA -0.074 4.246 4.320 0.001 0.000 0.205 217 K C 1.872 178.425 176.600 -0.078 0.000 1.050 217 K CA 1.739 58.018 56.287 -0.013 0.000 0.938 217 K CB -0.412 32.074 32.500 -0.022 0.000 0.718 217 K HN 0.264 nan 8.250 nan 0.000 0.442 218 V N -1.653 118.161 119.914 -0.166 0.000 3.217 218 V HA 0.096 4.216 4.120 0.001 0.000 0.264 218 V C 1.288 177.347 176.094 -0.060 0.000 1.135 218 V CA 0.921 63.142 62.300 -0.131 0.000 1.142 218 V CB -0.359 31.359 31.823 -0.175 0.000 0.754 218 V HN 0.040 nan 8.190 nan 0.000 0.484 219 K N 1.125 121.501 120.400 -0.041 0.000 2.404 219 K HA 0.325 4.645 4.320 0.001 0.000 0.194 219 K C 1.514 178.116 176.600 0.004 0.000 1.023 219 K CA 0.698 56.978 56.287 -0.012 0.000 1.094 219 K CB 0.342 32.842 32.500 0.000 0.000 0.841 219 K HN 0.849 nan 8.250 nan 0.000 0.523 220 G N 1.843 110.646 108.800 0.004 0.000 2.132 220 G HA2 -0.222 3.739 3.960 0.001 0.000 0.234 220 G HA3 -0.222 3.739 3.960 0.001 0.000 0.234 220 G C 0.030 174.952 174.900 0.037 0.000 0.989 220 G CA -0.247 44.862 45.100 0.016 0.000 0.676 220 G HN 0.276 nan 8.290 nan 0.000 0.522 221 I N 1.988 122.596 120.570 0.063 0.000 2.371 221 I HA 0.251 4.421 4.170 0.001 0.000 0.282 221 I C -0.323 175.915 176.117 0.203 0.000 1.031 221 I CA -0.907 60.458 61.300 0.109 0.000 1.180 221 I CB 0.822 38.888 38.000 0.110 0.000 1.336 221 I HN -0.012 nan 8.210 nan 0.000 0.467 222 D N 6.263 126.774 120.400 0.185 0.000 2.360 222 D HA 0.267 4.907 4.640 0.001 0.000 0.242 222 D C 0.386 176.875 176.300 0.314 0.000 1.184 222 D CA -0.042 54.087 54.000 0.215 0.000 0.930 222 D CB 1.707 42.584 40.800 0.127 0.000 1.161 222 D HN 0.323 nan 8.370 nan 0.000 0.447 223 I N 1.584 122.300 120.570 0.244 0.000 2.505 223 I HA 0.007 4.177 4.170 0.001 0.000 0.287 223 I C 1.765 177.891 176.117 0.016 0.000 1.104 223 I CA 0.016 61.324 61.300 0.012 0.000 1.387 223 I CB 1.032 39.042 38.000 0.016 0.000 1.404 223 I HN 0.461 nan 8.210 nan 0.000 0.528 224 G N 6.940 115.718 108.800 -0.037 0.000 2.404 224 G HA2 -0.220 3.741 3.960 0.001 0.000 0.215 224 G HA3 -0.220 3.741 3.960 0.001 0.000 0.215 224 G C 0.230 175.241 174.900 0.186 0.000 1.174 224 G CA 0.295 45.442 45.100 0.078 0.000 0.780 224 G HN 0.662 nan 8.290 nan 0.000 0.537 225 W N 2.399 123.708 121.300 0.015 0.000 2.483 225 W HA 0.603 5.263 4.660 0.001 0.000 0.291 225 W C 0.670 177.302 176.519 0.189 0.000 0.997 225 W CA -1.769 55.646 57.345 0.116 0.000 1.591 225 W CB 0.046 29.568 29.460 0.104 0.000 1.434 225 W HN 0.326 nan 8.180 nan 0.000 0.420 226 G N 6.028 115.058 108.800 0.383 0.000 3.850 226 G HA2 -0.147 3.813 3.960 0.001 0.000 0.261 226 G HA3 -0.147 3.813 3.960 0.001 0.000 0.261 226 G C -2.242 172.677 174.900 0.032 0.000 1.287 226 G CA -0.655 44.562 45.100 0.195 0.000 0.878 226 G HN 0.371 nan 8.290 nan 0.000 0.610 227 P HA 0.322 nan 4.420 nan 0.000 0.271 227 P C 0.317 177.410 177.300 -0.345 0.000 1.226 227 P CA 0.576 63.578 63.100 -0.163 0.000 0.765 227 P CB 1.217 32.971 31.700 0.089 0.000 0.835 228 G N 2.635 110.647 108.800 -1.312 0.000 2.827 228 G HA2 0.675 4.635 3.960 0.001 0.000 0.296 228 G HA3 0.675 4.635 3.960 0.001 0.000 0.296 228 G C -1.477 172.165 174.900 -2.096 0.000 1.362 228 G CA -0.945 43.208 45.100 -1.580 0.000 0.809 228 G HN 0.559 nan 8.290 nan 0.000 0.522 229 R N -0.159 119.475 120.500 -1.442 0.000 2.502 229 R HA 0.431 4.771 4.340 0.001 0.000 0.298 229 R C -0.842 175.286 176.300 -0.286 0.000 1.018 229 R CA -0.588 54.899 56.100 -1.021 0.000 0.899 229 R CB 0.380 29.863 30.300 -1.361 0.000 1.181 229 R HN 0.585 nan 8.270 nan 0.000 0.444 230 H N 1.847 120.924 119.070 0.011 0.000 2.671 230 H HA 0.158 4.715 4.556 0.001 0.000 0.372 230 H C 0.335 175.590 175.328 -0.122 0.000 1.227 230 H CA 0.215 56.251 56.048 -0.020 0.000 1.426 230 H CB 1.482 31.205 29.762 -0.066 0.000 1.480 230 H HN 0.655 nan 8.280 nan 0.000 0.611 231 T N 0.722 115.275 114.554 -0.001 0.000 2.925 231 T HA 0.111 4.461 4.350 0.001 0.000 0.245 231 T C 0.819 175.337 174.700 -0.304 0.000 1.025 231 T CA 0.663 62.696 62.100 -0.111 0.000 1.149 231 T CB -0.046 68.776 68.868 -0.077 0.000 0.866 231 T HN 0.679 nan 8.240 nan 0.000 0.437 232 A N 0.933 123.421 122.820 -0.553 0.000 2.475 232 A HA 0.518 4.839 4.320 0.001 0.000 0.293 232 A C 1.493 178.574 177.584 -0.838 0.000 1.252 232 A CA 0.439 51.973 52.037 -0.838 0.000 0.920 232 A CB -1.161 17.093 19.000 -1.244 0.000 1.125 232 A HN 0.800 nan 8.150 nan 0.000 0.528 233 G N 2.336 110.574 108.800 -0.936 0.000 2.238 233 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 233 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 233 G C 0.540 175.190 174.900 -0.417 0.000 0.996 233 G CA 0.425 44.914 45.100 -1.019 0.000 0.632 233 G HN 1.807 nan 8.290 nan 0.000 0.503 234 N N 0.455 118.985 118.700 -0.283 0.000 2.725 234 N HA -0.193 4.548 4.740 0.001 0.000 0.249 234 N C 0.191 175.627 175.510 -0.125 0.000 1.103 234 N CA 1.483 54.442 53.050 -0.153 0.000 0.707 234 N CB -1.299 37.120 38.487 -0.113 0.000 1.043 234 N HN 1.136 nan 8.380 nan 0.000 0.553 235 N N -0.931 117.714 118.700 -0.091 0.000 2.498 235 N HA 0.265 5.005 4.740 0.001 0.000 0.287 235 N C -0.109 175.328 175.510 -0.122 0.000 1.097 235 N CA -0.014 52.999 53.050 -0.062 0.000 0.973 235 N CB 0.929 39.424 38.487 0.014 0.000 1.153 235 N HN 0.257 nan 8.380 nan 0.000 0.472 236 T N -1.099 113.321 114.554 -0.223 0.000 2.913 236 T HA 0.532 4.883 4.350 0.001 0.000 0.297 236 T C -0.003 174.528 174.700 -0.280 0.000 1.029 236 T CA -0.584 61.235 62.100 -0.469 0.000 1.104 236 T CB -0.068 68.527 68.868 -0.455 0.000 0.964 236 T HN 0.516 nan 8.240 nan 0.000 0.532 237 F N -1.217 118.453 119.950 -0.466 0.000 2.588 237 F HA 0.826 5.354 4.527 0.001 0.000 0.314 237 F C -0.706 174.900 175.800 -0.324 0.000 1.069 237 F CA -1.350 56.412 58.000 -0.397 0.000 0.931 237 F CB 1.690 40.376 39.000 -0.525 0.000 1.260 237 F HN 0.558 nan 8.300 nan 0.000 0.465 238 S N 1.746 117.405 115.700 -0.068 0.000 2.680 238 S HA 0.430 4.901 4.470 0.001 0.000 0.262 238 S C -1.710 172.712 174.600 -0.298 0.000 1.138 238 S CA -0.482 57.661 58.200 -0.095 0.000 1.072 238 S CB 0.211 63.490 63.200 0.133 0.000 1.097 238 S HN 0.565 nan 8.310 nan 0.000 0.468 239 Y N 2.185 122.350 120.300 -0.225 0.000 2.320 239 Y HA 0.709 5.260 4.550 0.001 0.000 0.324 239 Y C -0.113 175.464 175.900 -0.537 0.000 1.190 239 Y CA -0.475 57.522 58.100 -0.172 0.000 1.215 239 Y CB 0.790 39.279 38.460 0.049 0.000 1.221 239 Y HN 0.534 nan 8.280 nan 0.000 0.486 240 F N -0.125 119.965 119.950 0.232 0.000 2.613 240 F HA 0.592 5.120 4.527 0.001 0.000 0.310 240 F C -1.056 174.749 175.800 0.008 0.000 1.085 240 F CA -1.287 56.786 58.000 0.121 0.000 0.945 240 F CB 1.478 40.553 39.000 0.123 0.000 1.298 240 F HN -0.032 nan 8.300 nan 0.000 0.455 241 V N 1.478 121.473 119.914 0.136 0.000 2.347 241 V HA 0.384 4.505 4.120 0.001 0.000 0.280 241 V C 0.093 176.040 176.094 -0.246 0.000 1.021 241 V CA -0.846 61.433 62.300 -0.036 0.000 0.847 241 V CB 1.355 33.159 31.823 -0.032 0.000 0.990 241 V HN 0.884 nan 8.190 nan 0.000 0.444 242 T N 3.731 118.009 114.554 -0.460 0.000 2.813 242 T HA 0.212 4.563 4.350 0.001 0.000 0.297 242 T C -1.101 173.244 174.700 -0.593 0.000 1.036 242 T CA -1.264 60.257 62.100 -0.966 0.000 1.044 242 T CB 1.095 69.301 68.868 -1.104 0.000 0.993 242 T HN 0.513 nan 8.240 nan 0.000 0.535 243 P HA 0.018 nan 4.420 nan 0.000 0.225 243 P C 1.464 178.632 177.300 -0.220 0.000 1.148 243 P CA 1.067 63.976 63.100 -0.320 0.000 0.779 243 P CB -0.463 31.083 31.700 -0.257 0.000 0.780 244 G N -0.943 107.726 108.800 -0.218 0.000 2.712 244 G HA2 0.224 4.185 3.960 0.001 0.000 0.212 244 G HA3 0.224 4.185 3.960 0.001 0.000 0.212 244 G C 1.213 176.004 174.900 -0.183 0.000 1.142 244 G CA 0.630 45.688 45.100 -0.069 0.000 0.789 244 G HN 0.425 nan 8.290 nan 0.000 0.535 245 G N -1.210 107.443 108.800 -0.246 0.000 2.253 245 G HA2 -0.205 3.756 3.960 0.001 0.000 0.209 245 G HA3 -0.205 3.756 3.960 0.001 0.000 0.209 245 G C 0.267 174.945 174.900 -0.370 0.000 0.997 245 G CA -0.145 44.752 45.100 -0.338 0.000 0.640 245 G HN 0.274 nan 8.290 nan 0.000 0.496 246 F N 0.331 120.226 119.950 -0.092 0.000 2.368 246 F HA 0.676 5.203 4.527 0.001 0.000 0.308 246 F C 0.896 176.665 175.800 -0.052 0.000 1.198 246 F CA -0.129 57.863 58.000 -0.014 0.000 1.130 246 F CB 1.286 40.297 39.000 0.018 0.000 1.300 246 F HN 0.324 nan 8.300 nan 0.000 0.537 247 V N -0.070 120.004 119.914 0.267 0.000 2.604 247 V HA 0.853 4.973 4.120 0.001 0.000 0.305 247 V C -0.635 175.588 176.094 0.215 0.000 1.043 247 V CA -0.211 62.205 62.300 0.193 0.000 0.888 247 V CB 1.531 33.506 31.823 0.254 0.000 0.995 247 V HN 0.908 nan 8.190 nan 0.000 0.429 248 T N 1.948 116.553 114.554 0.084 0.000 2.916 248 T HA 0.727 5.077 4.350 0.001 0.000 0.292 248 T C -0.787 174.049 174.700 0.227 0.000 1.055 248 T CA -0.608 61.525 62.100 0.055 0.000 1.009 248 T CB 2.108 70.597 68.868 -0.632 0.000 1.118 248 T HN 1.032 nan 8.240 nan 0.000 0.497 249 E N 0.544 120.986 120.200 0.404 0.000 2.292 249 E HA 0.397 4.748 4.350 0.001 0.000 0.272 249 E C -1.699 175.208 176.600 0.512 0.000 0.881 249 E CA -0.823 55.722 56.400 0.243 0.000 0.754 249 E CB 1.634 31.120 29.700 -0.356 0.000 1.201 249 E HN 0.631 nan 8.360 nan 0.000 0.425 250 Y N 1.676 122.212 120.300 0.394 0.000 2.335 250 Y HA 0.364 4.915 4.550 0.001 0.000 0.339 250 Y C 0.560 176.511 175.900 0.085 0.000 0.987 250 Y CA -0.396 57.820 58.100 0.193 0.000 1.140 250 Y CB 1.802 40.309 38.460 0.078 0.000 1.173 250 Y HN 0.376 nan 8.280 nan 0.000 0.486 251 T N 1.687 116.388 114.554 0.244 0.000 2.901 251 T HA 0.787 5.137 4.350 0.001 0.000 0.293 251 T C -1.132 173.610 174.700 0.071 0.000 1.084 251 T CA -0.464 61.719 62.100 0.138 0.000 1.008 251 T CB 1.503 70.505 68.868 0.223 0.000 1.170 251 T HN 0.555 nan 8.240 nan 0.000 0.509 252 S N 0.586 116.295 115.700 0.014 0.000 2.567 252 S HA 0.453 4.924 4.470 0.001 0.000 0.270 252 S C -1.363 173.213 174.600 -0.040 0.000 1.152 252 S CA -0.270 57.918 58.200 -0.020 0.000 0.835 252 S CB 1.063 64.231 63.200 -0.054 0.000 1.115 252 S HN 0.928 nan 8.310 nan 0.000 0.459 253 E N 0.210 120.387 120.200 -0.039 0.000 2.694 253 E HA -0.217 4.134 4.350 0.001 0.000 0.272 253 E C -0.664 175.905 176.600 -0.052 0.000 1.040 253 E CA 0.396 56.770 56.400 -0.044 0.000 0.809 253 E CB -1.486 28.187 29.700 -0.046 0.000 1.389 253 E HN 0.448 nan 8.360 nan 0.000 0.413 254 L N 1.938 123.134 121.223 -0.046 0.000 2.462 254 L HA 0.070 4.411 4.340 0.001 0.000 0.272 254 L C 0.701 177.531 176.870 -0.066 0.000 1.166 254 L CA 0.386 55.181 54.840 -0.076 0.000 0.880 254 L CB 0.590 42.602 42.059 -0.078 0.000 1.142 254 L HN -0.083 nan 8.230 nan 0.000 0.473 255 E N 4.064 124.209 120.200 -0.092 0.000 2.437 255 E HA 0.030 4.380 4.350 0.001 0.000 0.263 255 E C -0.337 176.260 176.600 -0.005 0.000 1.030 255 E CA 0.184 56.554 56.400 -0.049 0.000 0.934 255 E CB 0.354 30.012 29.700 -0.069 0.000 0.943 255 E HN 0.500 nan 8.360 nan 0.000 0.444 256 E N 0.810 121.009 120.200 -0.002 0.000 2.214 256 E HA 0.454 4.804 4.350 0.001 0.000 0.274 256 E C -0.255 176.345 176.600 -0.000 0.000 0.977 256 E CA -0.724 55.679 56.400 0.006 0.000 0.827 256 E CB 1.924 31.629 29.700 0.009 0.000 1.130 256 E HN 0.320 nan 8.360 nan 0.000 0.394 257 V N -0.993 118.917 119.914 -0.007 0.000 3.206 257 V HA 0.429 4.549 4.120 0.001 0.000 0.305 257 V C -0.850 175.277 176.094 0.055 0.000 1.257 257 V CA -1.229 61.059 62.300 -0.019 0.000 1.057 257 V CB 2.098 33.764 31.823 -0.263 0.000 1.075 257 V HN 0.495 nan 8.190 nan 0.000 0.443 258 D N 0.641 121.100 120.400 0.099 0.000 2.336 258 D HA 0.286 4.927 4.640 0.001 0.000 0.249 258 D C 0.632 177.027 176.300 0.159 0.000 1.213 258 D CA -0.257 53.817 54.000 0.124 0.000 0.870 258 D CB 0.852 41.715 40.800 0.106 0.000 1.076 258 D HN 0.559 nan 8.370 nan 0.000 0.483 259 F N 3.597 123.569 119.950 0.037 0.000 2.115 259 F HA -0.245 4.283 4.527 0.001 0.000 0.300 259 F C 1.472 177.308 175.800 0.060 0.000 1.092 259 F CA 1.794 59.816 58.000 0.036 0.000 1.245 259 F CB 0.100 39.104 39.000 0.005 0.000 0.995 259 F HN 0.432 nan 8.300 nan 0.000 0.481 260 D N -0.739 119.647 120.400 -0.022 0.000 2.106 260 D HA -0.101 4.540 4.640 0.001 0.000 0.203 260 D C 2.240 178.499 176.300 -0.068 0.000 0.977 260 D CA 2.339 56.278 54.000 -0.100 0.000 0.844 260 D CB -0.747 40.067 40.800 0.024 0.000 1.002 260 D HN 0.399 nan 8.370 nan 0.000 0.461 261 T N -1.832 112.727 114.554 0.008 0.000 3.144 261 T HA -0.008 4.343 4.350 0.001 0.000 0.249 261 T C 0.633 175.357 174.700 0.040 0.000 1.089 261 T CA -0.366 61.743 62.100 0.014 0.000 0.989 261 T CB -0.495 68.388 68.868 0.024 0.000 0.992 261 T HN -0.006 nan 8.240 nan 0.000 0.540 262 H N 2.573 121.632 119.070 -0.019 0.000 2.929 262 H HA 0.270 4.827 4.556 0.001 0.000 0.317 262 H C 0.125 175.467 175.328 0.024 0.000 1.031 262 H CA 0.098 56.154 56.048 0.014 0.000 1.466 262 H CB 0.396 30.175 29.762 0.028 0.000 1.482 262 H HN 0.088 nan 8.280 nan 0.000 0.561 263 Q N 4.834 124.284 119.800 -0.582 0.000 2.294 263 Q HA 0.090 4.430 4.340 0.001 0.000 0.257 263 Q C -0.718 174.915 176.000 -0.612 0.000 0.955 263 Q CA -0.515 55.008 55.803 -0.467 0.000 0.936 263 Q CB 0.404 28.961 28.738 -0.300 0.000 1.188 263 Q HN 0.700 nan 8.270 nan 0.000 0.420 264 Y N 0.844 120.977 120.300 -0.278 0.000 2.316 264 Y HA 0.584 5.135 4.550 0.001 0.000 0.324 264 Y C -0.474 175.430 175.900 0.007 0.000 1.267 264 Y CA -0.687 57.372 58.100 -0.068 0.000 1.311 264 Y CB 0.930 39.448 38.460 0.097 0.000 1.267 264 Y HN 0.272 nan 8.280 nan 0.000 0.516 265 K N 1.694 122.296 120.400 0.337 0.000 2.435 265 K HA 0.665 4.986 4.320 0.001 0.000 0.251 265 K C -1.771 175.032 176.600 0.339 0.000 0.954 265 K CA -1.266 55.102 56.287 0.134 0.000 0.820 265 K CB 2.764 35.198 32.500 -0.111 0.000 1.292 265 K HN 0.516 nan 8.250 nan 0.000 0.436 266 V N 2.833 122.865 119.914 0.196 0.000 2.350 266 V HA 0.177 4.298 4.120 0.001 0.000 0.276 266 V C -0.786 175.368 176.094 0.101 0.000 1.028 266 V CA -0.751 61.707 62.300 0.264 0.000 0.860 266 V CB 0.439 32.366 31.823 0.173 0.000 0.990 266 V HN 0.620 nan 8.190 nan 0.000 0.453 267 H N 2.494 121.659 119.070 0.158 0.000 2.548 267 H HA 0.393 4.949 4.556 0.001 0.000 0.331 267 H C -0.046 175.344 175.328 0.102 0.000 1.093 267 H CA -0.389 55.724 56.048 0.108 0.000 1.367 267 H CB 1.346 31.160 29.762 0.086 0.000 1.455 267 H HN 0.407 nan 8.280 nan 0.000 0.519 268 V N 6.362 126.385 119.914 0.183 0.000 2.470 268 V HA 0.094 4.214 4.120 0.001 0.000 0.276 268 V C -1.832 174.377 176.094 0.191 0.000 1.040 268 V CA -1.484 60.910 62.300 0.157 0.000 1.008 268 V CB 0.336 32.226 31.823 0.111 0.000 0.990 268 V HN 0.752 nan 8.190 nan 0.000 0.477 269 P HA 0.320 nan 4.420 nan 0.000 0.262 269 P C -0.359 177.058 177.300 0.194 0.000 1.182 269 P CA 0.559 63.819 63.100 0.266 0.000 0.761 269 P CB 0.496 32.423 31.700 0.378 0.000 0.795 270 A N 3.827 126.757 122.820 0.184 0.000 2.586 270 A HA 0.641 4.962 4.320 0.001 0.000 0.291 270 A C -2.808 174.867 177.584 0.151 0.000 1.062 270 A CA -1.164 50.960 52.037 0.146 0.000 0.666 270 A CB -0.166 18.913 19.000 0.132 0.000 1.281 270 A HN 0.299 nan 8.150 nan 0.000 0.421 276 Q N 1.613 121.489 119.800 0.126 0.000 2.472 276 Q HA 0.068 4.409 4.340 0.001 0.000 0.208 276 Q C 0.612 176.803 176.000 0.319 0.000 0.958 276 Q CA 0.678 56.582 55.803 0.168 0.000 0.932 276 Q CB 0.499 29.308 28.738 0.119 0.000 1.007 276 Q HN 0.562 nan 8.270 nan 0.000 0.508 277 W N -0.125 121.194 121.300 0.031 0.000 2.783 277 W HA 0.262 4.923 4.660 0.001 0.000 0.287 277 W C 1.463 178.004 176.519 0.036 0.000 1.085 277 W CA 0.995 58.340 57.345 -0.001 0.000 1.646 277 W CB -0.760 28.654 29.460 -0.076 0.000 1.135 277 W HN 0.155 nan 8.180 nan 0.000 0.548 278 G N 1.173 110.172 108.800 0.331 0.000 2.198 278 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 278 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 278 G C 0.374 175.387 174.900 0.188 0.000 1.025 278 G CA 0.593 45.841 45.100 0.246 0.000 0.769 278 G HN 0.407 nan 8.290 nan 0.000 0.507 279 I N -2.723 117.959 120.570 0.186 0.000 4.139 279 I HA 0.572 4.743 4.170 0.001 0.000 0.335 279 I C 1.465 177.655 176.117 0.121 0.000 1.327 279 I CA -0.013 61.354 61.300 0.111 0.000 1.112 279 I CB -0.284 37.733 38.000 0.029 0.000 1.058 279 I HN 0.254 nan 8.210 nan 0.000 0.396 280 G N 1.097 109.998 108.800 0.169 0.000 2.582 280 G HA2 0.601 4.561 3.960 0.001 0.000 0.232 280 G HA3 0.601 4.561 3.960 0.001 0.000 0.232 280 G C -0.109 174.902 174.900 0.186 0.000 1.458 280 G CA 0.523 45.723 45.100 0.166 0.000 1.062 280 G HN 0.437 nan 8.290 nan 0.000 0.566 281 T N -4.649 110.032 114.554 0.212 0.000 2.742 281 T HA 0.693 5.044 4.350 0.001 0.000 0.282 281 T C 0.720 175.572 174.700 0.254 0.000 1.025 281 T CA 0.591 62.804 62.100 0.188 0.000 1.020 281 T CB 1.187 70.132 68.868 0.127 0.000 1.317 281 T HN 2.382 nan 8.240 nan 0.000 0.538 282 G N -0.776 108.102 108.800 0.131 0.000 2.641 282 G HA2 0.375 4.336 3.960 0.001 0.000 0.254 282 G HA3 0.375 4.336 3.960 0.001 0.000 0.254 282 G C 0.135 174.940 174.900 -0.157 0.000 1.315 282 G CA -0.100 45.023 45.100 0.038 0.000 0.907 282 G HN 2.433 nan 8.290 nan 0.000 0.572 283 G N -2.949 105.501 108.800 -0.583 0.000 2.313 283 G HA2 0.733 4.693 3.960 0.001 0.000 0.296 283 G HA3 0.733 4.693 3.960 0.001 0.000 0.296 283 G C -1.895 172.253 174.900 -1.254 0.000 1.356 283 G CA 0.669 44.928 45.100 -1.402 0.000 0.833 283 G HN 0.887 nan 8.290 nan 0.000 0.552 284 P HA -0.156 nan 4.420 nan 0.000 0.221 284 P C 1.409 178.478 177.300 -0.385 0.000 1.145 284 P CA 1.522 64.157 63.100 -0.775 0.000 0.795 284 P CB 0.024 31.355 31.700 -0.615 0.000 0.775 285 Q N 0.107 119.695 119.800 -0.354 0.000 2.500 285 Q HA -0.035 4.306 4.340 0.001 0.000 0.213 285 Q C 1.054 176.967 176.000 -0.145 0.000 0.974 285 Q CA 1.430 57.128 55.803 -0.174 0.000 0.918 285 Q CB -1.075 27.574 28.738 -0.149 0.000 0.980 285 Q HN 0.252 nan 8.270 nan 0.000 0.505 286 T N -2.194 112.242 114.554 -0.198 0.000 3.215 286 T HA 0.466 4.817 4.350 0.001 0.000 0.271 286 T C 0.066 174.701 174.700 -0.108 0.000 1.012 286 T CA -0.496 61.522 62.100 -0.137 0.000 0.899 286 T CB 0.005 68.806 68.868 -0.112 0.000 1.089 286 T HN 0.078 nan 8.240 nan 0.000 0.552 287 L N 1.606 122.761 121.223 -0.113 0.000 2.301 287 L HA 0.625 4.966 4.340 0.001 0.000 0.264 287 L C -2.112 174.707 176.870 -0.084 0.000 1.016 287 L CA -2.917 51.887 54.840 -0.061 0.000 0.821 287 L CB 1.631 43.675 42.059 -0.024 0.000 1.346 287 L HN -0.039 nan 8.230 nan 0.000 0.429 288 P HA 0.022 nan 4.420 nan 0.000 0.267 288 P C -0.976 176.315 177.300 -0.016 0.000 1.200 288 P CA 0.079 63.130 63.100 -0.082 0.000 0.772 288 P CB 0.229 31.910 31.700 -0.032 0.000 0.855 289 H N 3.092 122.116 119.070 -0.076 0.000 2.722 289 H HA 0.163 4.719 4.556 0.001 0.000 0.328 289 H C -1.439 173.670 175.328 -0.364 0.000 1.067 289 H CA -1.643 54.278 56.048 -0.213 0.000 1.447 289 H CB 0.173 29.788 29.762 -0.245 0.000 1.469 289 H HN 0.397 nan 8.280 nan 0.000 0.544 290 P HA 0.028 nan 4.420 nan 0.000 0.269 290 P C -0.960 176.034 177.300 -0.510 0.000 1.209 290 P CA 0.203 63.134 63.100 -0.281 0.000 0.776 290 P CB 1.124 32.551 31.700 -0.455 0.000 0.876 291 H N -0.460 118.592 119.070 -0.029 0.000 2.806 291 H HA 0.505 5.061 4.556 0.001 0.000 0.367 291 H C -0.162 175.158 175.328 -0.012 0.000 1.136 291 H CA -0.811 55.222 56.048 -0.026 0.000 1.178 291 H CB 1.703 31.455 29.762 -0.017 0.000 1.718 291 H HN 0.544 nan 8.280 nan 0.000 0.540 292 A N 2.551 125.432 122.820 0.101 0.000 2.587 292 A HA -0.100 4.221 4.320 0.001 0.000 0.233 292 A C 0.569 178.191 177.584 0.065 0.000 1.049 292 A CA 0.104 52.176 52.037 0.057 0.000 0.754 292 A CB -0.103 18.921 19.000 0.041 0.000 0.977 292 A HN 0.824 nan 8.150 nan 0.000 0.509 293 N N 2.492 121.218 118.700 0.043 0.000 2.475 293 N HA 0.161 4.902 4.740 0.001 0.000 0.267 293 N C -2.590 172.937 175.510 0.028 0.000 1.169 293 N CA -1.198 51.880 53.050 0.046 0.000 0.947 293 N CB 0.497 38.999 38.487 0.026 0.000 1.061 293 N HN 0.254 nan 8.380 nan 0.000 0.466 294 P HA 0.089 nan 4.420 nan 0.000 0.264 294 P C 0.067 177.382 177.300 0.024 0.000 1.193 294 P CA 0.447 63.564 63.100 0.029 0.000 0.763 294 P CB 0.408 32.129 31.700 0.035 0.000 0.810 295 G N 2.528 111.337 108.800 0.015 0.000 2.248 295 G HA2 -0.216 3.744 3.960 0.001 0.000 0.252 295 G HA3 -0.216 3.744 3.960 0.001 0.000 0.252 295 G C -0.132 174.755 174.900 -0.022 0.000 1.085 295 G CA -0.700 44.408 45.100 0.014 0.000 0.845 295 G HN 0.454 nan 8.290 nan 0.000 0.494 296 L N -0.324 120.867 121.223 -0.053 0.000 2.525 296 L HA 0.274 4.614 4.340 0.001 0.000 0.278 296 L C 1.593 178.338 176.870 -0.208 0.000 1.218 296 L CA 0.207 54.939 54.840 -0.181 0.000 0.878 296 L CB -0.080 41.897 42.059 -0.136 0.000 1.127 296 L HN 0.410 nan 8.230 nan 0.000 0.492 297 F N 0.764 120.375 119.950 -0.565 0.000 3.057 297 F HA -0.268 4.259 4.527 0.001 0.000 0.287 297 F C 0.585 175.813 175.800 -0.953 0.000 0.834 297 F CA 0.617 57.826 58.000 -1.320 0.000 1.147 297 F CB -1.657 36.929 39.000 -0.690 0.000 1.245 297 F HN 0.573 nan 8.300 nan 0.000 0.509 298 Q N -0.345 119.306 119.800 -0.248 0.000 2.323 298 Q HA 0.493 4.833 4.340 0.001 0.000 0.271 298 Q C 0.401 176.605 176.000 0.339 0.000 1.048 298 Q CA -0.384 55.489 55.803 0.117 0.000 0.792 298 Q CB 2.478 31.252 28.738 0.059 0.000 1.280 298 Q HN 0.266 nan 8.270 nan 0.000 0.441 299 T N -1.569 113.202 114.554 0.363 0.000 2.813 299 T HA 0.299 4.650 4.350 0.001 0.000 0.297 299 T C 1.249 176.025 174.700 0.126 0.000 1.036 299 T CA 0.097 62.331 62.100 0.223 0.000 1.044 299 T CB 1.081 70.038 68.868 0.148 0.000 0.993 299 T HN 0.664 nan 8.240 nan 0.000 0.535 300 A N 0.637 123.504 122.820 0.078 0.000 2.076 300 A HA -0.076 4.244 4.320 0.001 0.000 0.220 300 A C 2.309 179.923 177.584 0.049 0.000 1.160 300 A CA 1.212 53.282 52.037 0.055 0.000 0.653 300 A CB -0.827 18.195 19.000 0.036 0.000 0.801 300 A HN 0.895 nan 8.150 nan 0.000 0.455 301 E N 0.100 120.334 120.200 0.057 0.000 2.012 301 E HA -0.206 4.145 4.350 0.001 0.000 0.197 301 E C 2.461 179.090 176.600 0.047 0.000 1.007 301 E CA 1.279 57.708 56.400 0.049 0.000 0.816 301 E CB -0.930 28.804 29.700 0.056 0.000 0.762 301 E HN 0.522 nan 8.360 nan 0.000 0.451 302 A N 1.676 124.533 122.820 0.061 0.000 1.935 302 A HA -0.339 3.982 4.320 0.001 0.000 0.224 302 A C 1.475 179.082 177.584 0.038 0.000 1.324 302 A CA 2.213 54.282 52.037 0.054 0.000 0.686 302 A CB -1.132 17.907 19.000 0.066 0.000 0.837 302 A HN 0.495 nan 8.150 nan 0.000 0.481 303 E N 0.000 120.222 120.200 0.037 0.000 2.725 303 E HA 0.000 4.351 4.350 0.001 0.000 0.291 303 E CA 0.000 56.416 56.400 0.027 0.000 0.976 303 E CB 0.000 29.715 29.700 0.025 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440